5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide

C16H15ClN4O2 — CID 47016896

IUPAC5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2nnc3n2CCC3)oc2ccc(Cl)cc12
InChIInChI=1S/C16H15ClN4O2/c1-9-11-7-10(17)4-5-12(11)23-15(9)16(22)18-8-14-20-19-13-3-2-6-21(13)14/h4-5,7H,2-3,6,8H2,1H3,(H,18,22)
InChIKeyDDOAWAJWHWCPAE-UHFFFAOYSA-N
MW330.78 g/mol
LogP2.86
Rot. Bonds3

About 5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide

5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 47016896) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID47016896
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2nnc3n2CCC3)oc2ccc(Cl)cc12
InChIInChI=1S/C16H15ClN4O2/c1-9-11-7-10(17)4-5-12(11)23-15(9)16(22)18-8-14-20-19-13-3-2-6-21(13)14/h4-5,7H,2-3,6,8H2,1H3,(H,18,22)
InChIKeyDDOAWAJWHWCPAE-UHFFFAOYSA-N
XLogP2.86
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide
CID 46975953
5-chloro-3-methyl-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 40708349
methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate
CID 17444434
N-(4-amino-4-oxobutyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 47189063
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367767
5-chloro-3-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35573380
5-chloro-N-[2-(ethylamino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17427942
5-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40872184
3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 46975673
5-chloro-3-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 55381019
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106107067
5-chloro-N-[2-(hydroxymethyl)cyclopentyl]-3-methyl-1-benzofuran-2-carboxamide
CID 103751185

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide (CID 47016896) is 5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2nnc3n2CCC3)oc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is DDOAWAJWHWCPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c1-9-11-7-10(17)4-5-12(11)23-15(9)16(22)18-8-14-20-19-13-3-2-6-21(13)14/h4-5,7H,2-3,6,8H2,1H3,(H,18,22).
What are the key properties of 5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide?
5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 330.78 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 47016896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).