2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide

C14H16ClN5OS — CID 78457593

IUPAC2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1N)C(=O)NC1CC1
InChIInChI=1S/C14H16ClN5OS/c1-8(13(21)17-9-6-7-9)22-14-19-18-12(20(14)16)10-4-2-3-5-11(10)15/h2-5,8-9H,6-7,16H2,1H3,(H,17,21)
InChIKeyZHCMUUQUMRNZJU-UHFFFAOYSA-N
MW337.84 g/mol
LogP2.07
Rot. Bonds5

About 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide

2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide (PubChem CID 78457593) has the molecular formula C14H16ClN5OS and a molecular weight of 337.84 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
PubChem CID78457593
Molecular FormulaC14H16ClN5OS
Molecular Weight337.84 g/mol
Exact Mass337.08
IUPAC Name2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1N)C(=O)NC1CC1
InChIInChI=1S/C14H16ClN5OS/c1-8(13(21)17-9-6-7-9)22-14-19-18-12(20(14)16)10-4-2-3-5-11(10)15/h2-5,8-9H,6-7,16H2,1H3,(H,17,21)
InChIKeyZHCMUUQUMRNZJU-UHFFFAOYSA-N
XLogP2.07
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 7184209
(2R)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 7183735
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40622885
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7269814
(2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 7269820
(2S)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7483673
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40609741
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 41215772
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 7300201
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylpropanamide
CID 27340007
(2S)-N-cyclopropyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40659784
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 42974274

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The IUPAC name of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide (CID 78457593) is 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide.
What is the SMILES notation for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The canonical SMILES for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide is CC(Sc1nnc(-c2ccccc2Cl)n1N)C(=O)NC1CC1.
What is the InChIKey of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The InChIKey is ZHCMUUQUMRNZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5OS/c1-8(13(21)17-9-6-7-9)22-14-19-18-12(20(14)16)10-4-2-3-5-11(10)15/h2-5,8-9H,6-7,16H2,1H3,(H,17,21).
What are the key properties of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide has a molecular weight of 337.84 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide is sourced from PubChem (CID 78457593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).