2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide

C14H17ClN4OS — CID 91840002

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCCn1cnnc1CNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4OS/c1-2-7-19-10-17-18-13(19)8-16-14(20)9-21-12-5-3-11(15)4-6-12/h3-6,10H,2,7-9H2,1H3,(H,16,20)
InChIKeyPHVMJMTVXWCNFH-UHFFFAOYSA-N
MW324.84 g/mol
LogP2.75
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 91840002) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID91840002
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCCn1cnnc1CNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4OS/c1-2-7-19-10-17-18-13(19)8-16-14(20)9-21-12-5-3-11(15)4-6-12/h3-6,10H,2,7-9H2,1H3,(H,16,20)
InChIKeyPHVMJMTVXWCNFH-UHFFFAOYSA-N
XLogP2.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(2-propyltetrazol-5-yl)acetamide
CID 959578
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide
CID 112781367
2-(4-chlorophenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 875637
2-(4-chlorophenyl)sulfanyl-N-(2-hydroxypropyl)acetamide
CID 43391209
(3S)-3-(azepan-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 124842564
2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide
CID 7241820
2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 106302145
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 118793368
2-(4-chlorophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 34906705
2-(4-chlorophenyl)sulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide
CID 65113544
2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 676713
2-(4-chlorophenyl)sulfanyl-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120653854

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide (CID 91840002) is 2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide is CCCn1cnnc1CNC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is PHVMJMTVXWCNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-2-7-19-10-17-18-13(19)8-16-14(20)9-21-12-5-3-11(15)4-6-12/h3-6,10H,2,7-9H2,1H3,(H,16,20).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 324.84 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 91840002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).