3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide

C16H19N7O3 — CID 142533421

IUPAC3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1ccc(C2CCOCC2)c2nc(NC(=O)c3nc(N)n[nH]3)[nH]c12
InChIInChI=1S/C16H19N7O3/c1-25-10-3-2-9(8-4-6-26-7-5-8)11-12(10)19-16(18-11)21-14(24)13-20-15(17)23-22-13/h2-3,8H,4-7H2,1H3,(H3,17,20,22,23)(H2,18,19,21,24)
InChIKeySEPADGNRMYBOBZ-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.42
Rot. Bonds4

About 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 142533421) has the molecular formula C16H19N7O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID142533421
Molecular FormulaC16H19N7O3
Molecular Weight357.37 g/mol
Exact Mass357.15
IUPAC Name3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1ccc(C2CCOCC2)c2nc(NC(=O)c3nc(N)n[nH]3)[nH]c12
InChIInChI=1S/C16H19N7O3/c1-25-10-3-2-9(8-4-6-26-7-5-8)11-12(10)19-16(18-11)21-14(24)13-20-15(17)23-22-13/h2-3,8H,4-7H2,1H3,(H3,17,20,22,23)(H2,18,19,21,24)
InChIKeySEPADGNRMYBOBZ-UHFFFAOYSA-N
XLogP1.42
TPSA143.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide (CID 142533421) is 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide is COc1ccc(C2CCOCC2)c2nc(NC(=O)c3nc(N)n[nH]3)[nH]c12.
What is the InChIKey of 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is SEPADGNRMYBOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O3/c1-25-10-3-2-9(8-4-6-26-7-5-8)11-12(10)19-16(18-11)21-14(24)13-20-15(17)23-22-13/h2-3,8H,4-7H2,1H3,(H3,17,20,22,23)(H2,18,19,21,24).
What are the key properties of 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 357.37 g/mol, XLogP of 1.42, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 142533421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).