2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

C16H19ClN4O2S — CID 18129224

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1nncn1-c1cccc(Cl)c1)C(=O)NCC1CCCO1
InChIInChI=1S/C16H19ClN4O2S/c1-11(15(22)18-9-14-6-3-7-23-14)24-16-20-19-10-21(16)13-5-2-4-12(17)8-13/h2,4-5,8,10-11,14H,3,6-7,9H2,1H3,(H,18,22)
InChIKeyRWHIOWOJTBYIGE-UHFFFAOYSA-N
MW366.87 g/mol
LogP2.70
Rot. Bonds6

About 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 18129224) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID18129224
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1nncn1-c1cccc(Cl)c1)C(=O)NCC1CCCO1
InChIInChI=1S/C16H19ClN4O2S/c1-11(15(22)18-9-14-6-3-7-23-14)24-16-20-19-10-21(16)13-5-2-4-12(17)8-13/h2,4-5,8,10-11,14H,3,6-7,9H2,1H3,(H,18,22)
InChIKeyRWHIOWOJTBYIGE-UHFFFAOYSA-N
XLogP2.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 55524999
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 18091837
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 18091836
(2S)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41082919
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40798897
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930270
(2S)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930269
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40930268
(2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 31209244
2-(3-chlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 2932985
(2R)-2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124568214
N-(3-chlorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259127

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (CID 18129224) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is CC(Sc1nncn1-c1cccc(Cl)c1)C(=O)NCC1CCCO1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is RWHIOWOJTBYIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-11(15(22)18-9-14-6-3-7-23-14)24-16-20-19-10-21(16)13-5-2-4-12(17)8-13/h2,4-5,8,10-11,14H,3,6-7,9H2,1H3,(H,18,22).
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 366.87 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 18129224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).