3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C13H15N7O — CID 67334334

IUPAC3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2n[nH]c(N)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C13H15N7O/c1-8-6-20(7-15-8)10-4-3-9(5-11(10)21-2)16-13-17-12(14)18-19-13/h3-7H,1-2H3,(H4,14,16,17,18,19)
InChIKeyDNMCMTFQLGLQQH-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.63
Rot. Bonds4

About 3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 67334334) has the molecular formula C13H15N7O and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID67334334
Molecular FormulaC13H15N7O
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2n[nH]c(N)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C13H15N7O/c1-8-6-20(7-15-8)10-4-3-9(5-11(10)21-2)16-13-17-12(14)18-19-13/h3-7H,1-2H3,(H4,14,16,17,18,19)
InChIKeyDNMCMTFQLGLQQH-UHFFFAOYSA-N
XLogP1.63
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 67334334) is 3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine is COc1cc(Nc2n[nH]c(N)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is DNMCMTFQLGLQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O/c1-8-6-20(7-15-8)10-4-3-9(5-11(10)21-2)16-13-17-12(14)18-19-13/h3-7H,1-2H3,(H4,14,16,17,18,19).
What are the key properties of 3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 285.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 67334334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).