2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide

C15H18N4OS — CID 18158323

IUPAC2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
SMILESCCC(Sc1n[nH]c(C2CC2)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C15H18N4OS/c1-2-12(14(20)16-11-6-4-3-5-7-11)21-15-17-13(18-19-15)10-8-9-10/h3-7,10,12H,2,8-9H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyBICUUDDOWKCEPK-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.19
Rot. Bonds6

About 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide (PubChem CID 18158323) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
PubChem CID18158323
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
SMILESCCC(Sc1n[nH]c(C2CC2)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C15H18N4OS/c1-2-12(14(20)16-11-6-4-3-5-7-11)21-15-17-13(18-19-15)10-8-9-10/h3-7,10,12H,2,8-9H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyBICUUDDOWKCEPK-UHFFFAOYSA-N
XLogP3.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide
CID 41176312
(2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 30135766
N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 18134460
N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide
CID 21371575
ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 110190021
(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 42411065
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 18141096
ethyl 4-amino-2-[(2R)-1-anilino-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 7346109
N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline
CID 71970020
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 24584510
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 26071570
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide?
The IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide (CID 18158323) is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide.
What is the SMILES notation for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide?
The canonical SMILES for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide is CCC(Sc1n[nH]c(C2CC2)n1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide?
The InChIKey is BICUUDDOWKCEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-2-12(14(20)16-11-6-4-3-5-7-11)21-15-17-13(18-19-15)10-8-9-10/h3-7,10,12H,2,8-9H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide?
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide has a molecular weight of 302.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide is sourced from PubChem (CID 18158323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).