CID 159012612

C21H28N21V7-7 — CID 159012612

IUPAC—
SMILESCc1[c-]nn[nH]1.Cc1c[n-]nn1.Cc1cnn[n-]1.Cc1n[c-][nH]n1.Cc1nc[n-]n1.Cc1ncn[n-]1.Cc1nnc[n-]1.[V].[V].[V].[V].[V].[V].[V]
InChIInChI=1S/7C3H4N3.7V/c4*1-3-4-2-5-6-3;3*1-3-2-4-6-5-3;;;;;;;/h1H3,(H,4,5,6);3*2H,1H3;1H3,(H,4,5,6);2*2H,1H3;;;;;;;/q7*-1;;;;;;;
InChIKeySVKMOOZOHLCUKG-UHFFFAOYSA-N
MW931.21 g/mol
LogP-1.48
Rot. Bonds

About CID 159012612

CID 159012612 (PubChem CID 159012612) has the molecular formula C21H28N21V7-7 and a molecular weight of 931.21 g/mol.

Molecular Properties

Compound NameCID 159012612
PubChem CID159012612
Molecular FormulaC21H28N21V7-7
Molecular Weight931.21 g/mol
Exact Mass930.90
IUPAC Name—
SMILESCc1[c-]nn[nH]1.Cc1c[n-]nn1.Cc1cnn[n-]1.Cc1n[c-][nH]n1.Cc1nc[n-]n1.Cc1ncn[n-]1.Cc1nnc[n-]1.[V].[V].[V].[V].[V].[V].[V]
InChIInChI=1S/7C3H4N3.7V/c4*1-3-4-2-5-6-3;3*1-3-2-4-6-5-3;;;;;;;/h1H3,(H,4,5,6);3*2H,1H3;1H3,(H,4,5,6);2*2H,1H3;;;;;;;/q7*-1;;;;;;;
InChIKeySVKMOOZOHLCUKG-UHFFFAOYSA-N
XLogP-1.48
TPSA282.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.21
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1,5-Dimethyltetrazole;2,5-dimethyltetrazole;ethane;bis(1-methyltriazole);bis(1-methyl-1,2,4-triazole);2-methyltriazole;4-methyl-1,2,4-triazole;2,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole
CID 157052208
2,5-Dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane
CID 157326802
bis(but-2-en-2-yliminoazanide);(C,N-dimethylcarbonimidoyl)iminoazanide;2,3-dimethyl-1,3-dihydro-1,2,4-triazole;3,4-dimethyl-2,4-dihydrotriazole;4,5-dimethyl-1,5-dihydro-1,2,4-triazole;4,5-dimethyl-4,5-dihydro-1H-triazole;1,2-dimethyltetrazol-1-ium;2,3-dimethyltetrazol-2-ium;bis(1,5-dimethyltriazole);1,5-dimethyl-1,2,4-triazole;2,3-dimethyl-1H-triazole;2,3-dimethyl-4H-triazole;bis(3,4-dimethyl-1,2,4-triazole);bis(1,2-dimethyltriazol-1-ium);ethane;ethylidene-(methanidylideneamino)-methylazanium;[ethylidene(methyl)azaniumyl]iminoazanide;[ethylidene(methyl)azaniumyl]methylideneazanide;1-[methanidylidene(methyl)azaniumyl]ethylideneazanide;methanidylidene-methyl-prop-1-en-2-ylazanium;N-methanidyl-N-methylprop-1-en-2-amine;uranium;octakis(uranium(2+))
CID 157736360
bis(2,5-dimethyltetrazole);ethane;2-methyl-4H-imidazole;5-methyl-3H-pyrazole;1-methyltriazole;bis(1-methyl-1,2,4-triazole);2-methyltriazole;4-methyl-1,2,4-triazole;4-methyl-2H-triazole;5-methyl-1H-1,2,4-triazole
CID 158469676
tris(but-2-en-2-yliminoazanide);(C,N-dimethylcarbonimidoyl)iminoazanide;2,3-dimethyl-1,3-dihydro-1,2,4-triazole;3,4-dimethyl-2,4-dihydrotriazole;4,5-dimethyl-1,5-dihydro-1,2,4-triazole;4,5-dimethyl-4,5-dihydro-1H-triazole;1,2-dimethyltetrazol-1-ium;2,3-dimethyltetrazol-2-ium;bis(1,5-dimethyltriazole);1,5-dimethyl-1,2,4-triazole;2,3-dimethyl-1H-triazole;2,3-dimethyl-4H-triazole;bis(3,4-dimethyl-1,2,4-triazole);bis(1,2-dimethyltriazol-1-ium);ethane;[ethylidene(methyl)azaniumyl]iminoazanide;[ethylidene(methyl)azaniumyl]methylideneazanide;1-[methanidylidene(methyl)azaniumyl]ethylideneazanide;methanidylidene-methyl-prop-1-en-2-ylazanium;N-methanidyl-N-methylprop-1-en-2-amine;uranium;octakis(uranium(2+))
CID 158562403
tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole)
CID 159123240
bis(but-2-en-2-yliminoazanide);(C,N-dimethylcarbonimidoyl)iminoazanide;2,3-dimethyl-1,3-dihydro-1,2,4-triazole;3,4-dimethyl-2,4-dihydrotriazole;4,5-dimethyl-1,5-dihydro-1,2,4-triazole;4,5-dimethyl-4,5-dihydro-1H-triazole;1,2-dimethyltetrazol-1-ium;2,3-dimethyltetrazol-2-ium;bis(1,5-dimethyltriazole);1,5-dimethyl-1,2,4-triazole;2,3-dimethyl-1H-triazole;2,3-dimethyl-4H-triazole;bis(3,4-dimethyl-1,2,4-triazole);1,2-dimethyltriazol-1-ium;ethane;ethylidene-(methanidylideneamino)-methylazanium;[ethylidene(methyl)azaniumyl]iminoazanide;[ethylidene(methyl)azaniumyl]methylideneazanide;1-[methanidylidene(methyl)azaniumyl]ethylideneazanide;N-methanidyl-N-methylprop-1-en-2-amine;uranium;heptakis(uranium(2+))
CID 159572647
1,5-dimethyltetrazole;2,5-dimethyltetrazole;1,5-dimethyl-5H-tetrazol-1-ium;ethane;1-methyltriazole;bis(1-methyl-1,2,4-triazole);2-methyltriazole;4-methyl-1,2,4-triazole;2,4,5-trimethyltriazole;1,2,3-trimethyl-1,2,4-triazol-1-ium
CID 160175844
bis(3,5-difluoro-1-methyl-1,2,4-triazole);4,5-difluoro-1-methyltriazole;4,5-difluoro-2-methyltriazole;bis(3-fluoro-1-methyl-1,2,4-triazole);tetrakis(3-fluoro-5-methyl-1H-1,2,4-triazole);4-fluoro-2-methyltriazole;4-fluoro-5-methyl-2H-triazole;bis(5-fluoro-1-methyl-1,2,4-triazole);bis(1-methyl-1,2,4-triazole);2-methyltriazole;4-methyl-2H-triazole;tetrakis(5-methyl-1H-1,2,4-triazole)
CID 160484792
2,5-Dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole
CID 160697860
CID 160782126
CID 160782126
5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole)
CID 161156301

Frequently Asked Questions

What is the IUPAC name of CID 159012612?
The IUPAC name of CID 159012612 (CID 159012612) is not available.
What is the SMILES notation for CID 159012612?
The canonical SMILES for CID 159012612 is Cc1[c-]nn[nH]1.Cc1c[n-]nn1.Cc1cnn[n-]1.Cc1n[c-][nH]n1.Cc1nc[n-]n1.Cc1ncn[n-]1.Cc1nnc[n-]1.[V].[V].[V].[V].[V].[V].[V].
What is the InChIKey of CID 159012612?
The InChIKey is SVKMOOZOHLCUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/7C3H4N3.7V/c4*1-3-4-2-5-6-3;3*1-3-2-4-6-5-3;;;;;;;/h1H3,(H,4,5,6);3*2H,1H3;1H3,(H,4,5,6);2*2H,1H3;;;;;;;/q7*-1;;;;;;;.
What are the key properties of CID 159012612?
CID 159012612 has a molecular weight of 931.21 g/mol, XLogP of -1.48, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159012612 is sourced from PubChem (CID 159012612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).