methyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate

C13H13N7O3 — CID 112527416

IUPACmethyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)Nc2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C13H13N7O3/c1-23-13(22)18-11-5-16-20(19-11)6-12(21)17-8-2-3-9-10(4-8)15-7-14-9/h2-5,7H,6H2,1H3,(H,14,15)(H,17,21)(H,18,19,22)
InChIKeyRTNAFKLHZYEXIE-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.97
Rot. Bonds4

About methyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate

methyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112527416) has the molecular formula C13H13N7O3 and a molecular weight of 315.29 g/mol. Its IUPAC name is methyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112527416
Molecular FormulaC13H13N7O3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Namemethyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)Nc2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C13H13N7O3/c1-23-13(22)18-11-5-16-20(19-11)6-12(21)17-8-2-3-9-10(4-8)15-7-14-9/h2-5,7H,6H2,1H3,(H,14,15)(H,17,21)(H,18,19,22)
InChIKeyRTNAFKLHZYEXIE-UHFFFAOYSA-N
XLogP0.97
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525808
ethyl N-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521547
N-(3H-benzimidazol-5-yl)-2-(ethylamino)acetamide
CID 115157714
methyl N-[2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112524871
N-[1-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]cyclopropanecarboxamide
CID 112527438
methyl N-[2-[2-[(2-methyl-1H-indol-3-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112527147
N-(3H-benzimidazol-5-yl)-3-chloropropanamide
CID 110460990
2-(4-acetamidotriazol-2-yl)-N-(1,3-benzoxazol-5-yl)acetamide
CID 112525520
methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate
CID 115174752
N-(3H-benzimidazol-5-yl)-2-(4-methylphenoxy)acetamide
CID 110724326
methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate
CID 112530230
methyl N-[2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112520625

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of methyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate (CID 112527416) is methyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for methyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate is COC(=O)Nc1cnn(CC(=O)Nc2ccc3nc[nH]c3c2)n1.
What is the InChIKey of methyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is RTNAFKLHZYEXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O3/c1-23-13(22)18-11-5-16-20(19-11)6-12(21)17-8-2-3-9-10(4-8)15-7-14-9/h2-5,7H,6H2,1H3,(H,14,15)(H,17,21)(H,18,19,22).
What are the key properties of methyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate?
methyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 315.29 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-(3H-benzimidazol-5-ylamino)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112527416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).