4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide

C17H19N5OS — CID 121238787

IUPAC4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
SMILESCSCCC(C(=O)Nc1ccc(-c2ncn[nH]2)cc1)n1cccc1
InChIInChI=1S/C17H19N5OS/c1-24-11-8-15(22-9-2-3-10-22)17(23)20-14-6-4-13(5-7-14)16-18-12-19-21-16/h2-7,9-10,12,15H,8,11H2,1H3,(H,20,23)(H,18,19,21)
InChIKeyCPOBEEVJDYXYCC-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.21
Rot. Bonds7

About 4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide

4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide (PubChem CID 121238787) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
PubChem CID121238787
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
SMILESCSCCC(C(=O)Nc1ccc(-c2ncn[nH]2)cc1)n1cccc1
InChIInChI=1S/C17H19N5OS/c1-24-11-8-15(22-9-2-3-10-22)17(23)20-14-6-4-13(5-7-14)16-18-12-19-21-16/h2-7,9-10,12,15H,8,11H2,1H3,(H,20,23)(H,18,19,21)
InChIKeyCPOBEEVJDYXYCC-UHFFFAOYSA-N
XLogP3.21
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121239991
(2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 126418017
(2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 125432303
N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240381
(2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide
CID 126417513
4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide
CID 121239448
N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240820
N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121238974
4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide
CID 121240187
4-methylsulfanyl-2-pyrrol-1-yl-N-(tetrazolo[1,5-a]pyridin-8-yl)butanamide
CID 121238884
2-(3,5-dimethylpyrazol-1-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]propanamide
CID 56787187
methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 121239732

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?
The IUPAC name of 4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide (CID 121238787) is 4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide.
What is the SMILES notation for 4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?
The canonical SMILES for 4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide is CSCCC(C(=O)Nc1ccc(-c2ncn[nH]2)cc1)n1cccc1.
What is the InChIKey of 4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?
The InChIKey is CPOBEEVJDYXYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-24-11-8-15(22-9-2-3-10-22)17(23)20-14-6-4-13(5-7-14)16-18-12-19-21-16/h2-7,9-10,12,15H,8,11H2,1H3,(H,20,23)(H,18,19,21).
What are the key properties of 4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?
4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide has a molecular weight of 341.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 121238787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).