7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide

C17H17ClN4O2 — CID 138026945

IUPAC7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide
SMILESO=C(NCCc1nnc2n1CCCC2)c1ccc(Cl)c2occc12
InChIInChI=1S/C17H17ClN4O2/c18-13-5-4-12(11-7-10-24-16(11)13)17(23)19-8-6-15-21-20-14-3-1-2-9-22(14)15/h4-5,7,10H,1-3,6,8-9H2,(H,19,23)
InChIKeyNYPKGEHUNPBCFI-UHFFFAOYSA-N
MW344.80 g/mol
LogP2.99
Rot. Bonds4

About 7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide

7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide (PubChem CID 138026945) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide
PubChem CID138026945
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide
SMILESO=C(NCCc1nnc2n1CCCC2)c1ccc(Cl)c2occc12
InChIInChI=1S/C17H17ClN4O2/c18-13-5-4-12(11-7-10-24-16(11)13)17(23)19-8-6-15-21-20-14-3-1-2-9-22(14)15/h4-5,7,10H,1-3,6,8-9H2,(H,19,23)
InChIKeyNYPKGEHUNPBCFI-UHFFFAOYSA-N
XLogP2.99
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylfuran-3-carboxamide
CID 71896191
5-chloro-2-hydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 91641432
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 51307429
4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 119839640
2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 75403227
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
5-(3,5-dichlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide
CID 51119517
1-ethyl-2,5-dimethyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrole-3-carboxamide
CID 86800562
5-[(4-bromophenoxy)methyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]furan-2-carboxamide
CID 55790798

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide?
The IUPAC name of 7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide (CID 138026945) is 7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide?
The canonical SMILES for 7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide is O=C(NCCc1nnc2n1CCCC2)c1ccc(Cl)c2occc12.
What is the InChIKey of 7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide?
The InChIKey is NYPKGEHUNPBCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c18-13-5-4-12(11-7-10-24-16(11)13)17(23)19-8-6-15-21-20-14-3-1-2-9-22(14)15/h4-5,7,10H,1-3,6,8-9H2,(H,19,23).
What are the key properties of 7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide?
7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide has a molecular weight of 344.80 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 138026945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).