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

C20H20Cl2N4OS — CID 51119517

IUPAC5-(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
SMILESO=C(NCCc1nnc2n1CCCCC2)c1ccc(-c2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C20H20Cl2N4OS/c21-14-10-13(11-15(22)12-14)16-5-6-17(28-16)20(27)23-8-7-19-25-24-18-4-2-1-3-9-26(18)19/h5-6,10-12H,1-4,7-9H2,(H,23,27)
InChIKeyNZSBNHXWBRMHQA-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.01
Rot. Bonds5

About 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

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 (PubChem CID 51119517) has the molecular formula C20H20Cl2N4OS and a molecular weight of 435.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID51119517
Molecular FormulaC20H20Cl2N4OS
Molecular Weight435.38 g/mol
Exact Mass434.07
IUPAC Name5-(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
SMILESO=C(NCCc1nnc2n1CCCCC2)c1ccc(-c2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C20H20Cl2N4OS/c21-14-10-13(11-15(22)12-14)16-5-6-17(28-16)20(27)23-8-7-19-25-24-18-4-2-1-3-9-26(18)19/h5-6,10-12H,1-4,7-9H2,(H,23,27)
InChIKeyNZSBNHXWBRMHQA-UHFFFAOYSA-N
XLogP5.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.01
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
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
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-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide
CID 154754593
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 16609027
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 51307429
1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 55484006
4-(4-chlorophenyl)-4-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 55536096
1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide
CID 60544393
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
2-(5-chlorothiophen-2-yl)-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 75456428

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCc1nnc2n1CCCCC2)c1ccc(-c2cc(Cl)cc(Cl)c2)s1.
What is the InChIKey of 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?
The InChIKey is NZSBNHXWBRMHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4OS/c21-14-10-13(11-15(22)12-14)16-5-6-17(28-16)20(27)23-8-7-19-25-24-18-4-2-1-3-9-26(18)19/h5-6,10-12H,1-4,7-9H2,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 435.38 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51119517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).