1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine

C14H25N13 — CID 54154292

IUPAC1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine
SMILESC/N=C(\N)N(C#N)CCNCc1n[nH]nc1CNCCN(C#N)/C(N)=N/C
InChIInChI=1S/C14H25N13/c1-19-13(17)26(9-15)5-3-21-7-11-12(24-25-23-11)8-22-4-6-27(10-16)14(18)20-2/h21-22H,3-8H2,1-2H3,(H2,17,19)(H2,18,20)(H,23,24,25)
InChIKeyOJYAMONQQFOWAI-UHFFFAOYSA-N
MW375.45 g/mol
LogP-2.56
Rot. Bonds10

About 1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine

1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine (PubChem CID 54154292) has the molecular formula C14H25N13 and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine
PubChem CID54154292
Molecular FormulaC14H25N13
Molecular Weight375.45 g/mol
Exact Mass375.24
IUPAC Name1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine
SMILESC/N=C(\N)N(C#N)CCNCc1n[nH]nc1CNCCN(C#N)/C(N)=N/C
InChIInChI=1S/C14H25N13/c1-19-13(17)26(9-15)5-3-21-7-11-12(24-25-23-11)8-22-4-6-27(10-16)14(18)20-2/h21-22H,3-8H2,1-2H3,(H2,17,19)(H2,18,20)(H,23,24,25)
InChIKeyOJYAMONQQFOWAI-UHFFFAOYSA-N
XLogP-2.56
TPSA196.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 5-2.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea
CID 20557773
2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine
CID 54535550
1-cyano-3-[2-[[5-[[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine
CID 57124632
1-[(2-Ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 122125578
1-[(2-Ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine
CID 122125579
N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine;hydroiodide
CID 122125624
N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 122125625
N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-5-methyl-4,5-dihydro-1H-imidazol-2-amine
CID 122125629
1-Butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine
CID 122125641

Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine?
The IUPAC name of 1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine (CID 54154292) is 1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine is C/N=C(\N)N(C#N)CCNCc1n[nH]nc1CNCCN(C#N)/C(N)=N/C.
What is the InChIKey of 1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine?
The InChIKey is OJYAMONQQFOWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N13/c1-19-13(17)26(9-15)5-3-21-7-11-12(24-25-23-11)8-22-4-6-27(10-16)14(18)20-2/h21-22H,3-8H2,1-2H3,(H2,17,19)(H2,18,20)(H,23,24,25).
What are the key properties of 1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine?
1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine has a molecular weight of 375.45 g/mol, XLogP of -2.56, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine is sourced from PubChem (CID 54154292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).