2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide

C16H21ClN4OS — CID 97036906

IUPAC2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide
SMILESCCn1c([C@@H](CC(C)C)NC(=O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C16H21ClN4OS/c1-4-21-14(19-20-16(21)23)13(9-10(2)3)18-15(22)11-7-5-6-8-12(11)17/h5-8,10,13H,4,9H2,1-3H3,(H,18,22)(H,20,23)/t13-/m1/s1
InChIKeyWTFFDWARWDIHCW-CYBMUJFWSA-N
MW352.89 g/mol
LogP4.13
Rot. Bonds6

About 2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide

2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide (PubChem CID 97036906) has the molecular formula C16H21ClN4OS and a molecular weight of 352.89 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide
PubChem CID97036906
Molecular FormulaC16H21ClN4OS
Molecular Weight352.89 g/mol
Exact Mass352.11
IUPAC Name2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide
SMILESCCn1c([C@@H](CC(C)C)NC(=O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C16H21ClN4OS/c1-4-21-14(19-20-16(21)23)13(9-10(2)3)18-15(22)11-7-5-6-8-12(11)17/h5-8,10,13H,4,9H2,1-3H3,(H,18,22)(H,20,23)/t13-/m1/s1
InChIKeyWTFFDWARWDIHCW-CYBMUJFWSA-N
XLogP4.13
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 4297655
2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126356604
2-chloro-N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359575
3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 1092814
N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide
CID 1092763
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126369057
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126370706
N-[(1R)-3-methyl-1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)butyl]thiophene-2-carboxamide
CID 51894773
2-chloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 2198102
2-chloro-N-[(2R)-4-methylpentan-2-yl]benzamide
CID 7311900
2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126346817
2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126358871

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide?
The IUPAC name of 2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide (CID 97036906) is 2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide is CCn1c([C@@H](CC(C)C)NC(=O)c2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide?
The InChIKey is WTFFDWARWDIHCW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21ClN4OS/c1-4-21-14(19-20-16(21)23)13(9-10(2)3)18-15(22)11-7-5-6-8-12(11)17/h5-8,10,13H,4,9H2,1-3H3,(H,18,22)(H,20,23)/t13-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide?
2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide has a molecular weight of 352.89 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide is sourced from PubChem (CID 97036906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).