[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol

C12H14N6O5 — CID 133332026

IUPAC[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(NCc2ncnn2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O5/c1-7-8(5-19)3-9(17(20)21)11(12(7)18(22)23)13-4-10-14-6-15-16(10)2/h3,6,13,19H,4-5H2,1-2H3
InChIKeySSIYANLAKMYEGJ-UHFFFAOYSA-N
MW322.28 g/mol
LogP1.04
Rot. Bonds6

About [2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol

[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol (PubChem CID 133332026) has the molecular formula C12H14N6O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is [2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol
PubChem CID133332026
Molecular FormulaC12H14N6O5
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(NCc2ncnn2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O5/c1-7-8(5-19)3-9(17(20)21)11(12(7)18(22)23)13-4-10-14-6-15-16(10)2/h3,6,13,19H,4-5H2,1-2H3
InChIKeySSIYANLAKMYEGJ-UHFFFAOYSA-N
XLogP1.04
TPSA149.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133449049
2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133484874
[4-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133269823
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133332004
1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one
CID 133342332
2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol
CID 133343989
[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133308930
2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 107644270
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133309693
[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133386615
(4,6-dimethyl-5-nitro-3-pyridinyl)methanol
CID 142530016

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol?
The IUPAC name of [2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol (CID 133332026) is [2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol?
The canonical SMILES for [2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol is Cc1c(CO)cc([N+](=O)[O-])c(NCc2ncnn2C)c1[N+](=O)[O-].
What is the InChIKey of [2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol?
The InChIKey is SSIYANLAKMYEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O5/c1-7-8(5-19)3-9(17(20)21)11(12(7)18(22)23)13-4-10-14-6-15-16(10)2/h3,6,13,19H,4-5H2,1-2H3.
What are the key properties of [2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol?
[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol has a molecular weight of 322.28 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 133332026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).