6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide

C16H19N5OS — CID 127255326

IUPAC6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide
SMILESO=C(CCCCCn1cccc1)Nc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C16H19N5OS/c22-14(8-2-1-3-9-21-10-4-5-11-21)17-16-18-15(19-20-16)13-7-6-12-23-13/h4-7,10-12H,1-3,8-9H2,(H2,17,18,19,20,22)
InChIKeyVOPCJBVJMMGOSS-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.53
Rot. Bonds8

About 6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide

6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide (PubChem CID 127255326) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide.

Molecular Properties

Compound Name6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide
PubChem CID127255326
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide
SMILESO=C(CCCCCn1cccc1)Nc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C16H19N5OS/c22-14(8-2-1-3-9-21-10-4-5-11-21)17-16-18-15(19-20-16)13-7-6-12-23-13/h4-7,10-12H,1-3,8-9H2,(H2,17,18,19,20,22)
InChIKeyVOPCJBVJMMGOSS-UHFFFAOYSA-N
XLogP3.53
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]-6-pyrrol-1-ylhexanamide
CID 127254484
N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-4-pyrrol-1-ylbutanamide
CID 127254482
2-cyclobutyl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide
CID 154785410
N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-3-(1,3-thiazol-2-yl)propanamide
CID 51092030
N-naphthalen-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3998683
4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
CID 43051639
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 6927999
N-(5-thiophen-2-yl-1H-pyrazol-3-yl)pentanamide
CID 47343840
3-imidazo[1,2-a]pyridin-2-yl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)propanamide
CID 166581398
N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4681827
N-benzyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3901344
N-(2-methyl-3H-benzimidazol-5-yl)-6-pyrrol-1-ylhexanamide
CID 127255298

Frequently Asked Questions

What is the IUPAC name of 6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide?
The IUPAC name of 6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide (CID 127255326) is 6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide.
What is the SMILES notation for 6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide?
The canonical SMILES for 6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide is O=C(CCCCCn1cccc1)Nc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide?
The InChIKey is VOPCJBVJMMGOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c22-14(8-2-1-3-9-21-10-4-5-11-21)17-16-18-15(19-20-16)13-7-6-12-23-13/h4-7,10-12H,1-3,8-9H2,(H2,17,18,19,20,22).
What are the key properties of 6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide?
6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide has a molecular weight of 329.43 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrol-1-yl-N-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)hexanamide is sourced from PubChem (CID 127255326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).