3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide

C15H19ClN4O2S — CID 99714165

IUPAC3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCC(C)n1c(CNC(=O)CCc2ccc(O)c(Cl)c2)n[nH]c1=S
InChIInChI=1S/C15H19ClN4O2S/c1-9(2)20-13(18-19-15(20)23)8-17-14(22)6-4-10-3-5-12(21)11(16)7-10/h3,5,7,9,21H,4,6,8H2,1-2H3,(H,17,22)(H,19,23)
InChIKeyQSZFEZDEWJEJJJ-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.13
Rot. Bonds6

About 3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide

3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 99714165) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
PubChem CID99714165
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Name3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCC(C)n1c(CNC(=O)CCc2ccc(O)c(Cl)c2)n[nH]c1=S
InChIInChI=1S/C15H19ClN4O2S/c1-9(2)20-13(18-19-15(20)23)8-17-14(22)6-4-10-3-5-12(21)11(16)7-10/h3,5,7,9,21H,4,6,8H2,1-2H3,(H,17,22)(H,19,23)
InChIKeyQSZFEZDEWJEJJJ-UHFFFAOYSA-N
XLogP3.13
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-oxo-1-pyridinyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 86903266
2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 102556713
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 56544084
3-(3,4-dichlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 100595712
3-(3,4-dichlorophenyl)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 100573076
3-(3,4-dichlorophenyl)-N-[2-(methylamino)propyl]propanamide
CID 120831265
N-[(4-tert-butylphenyl)methyl]-3-(3,4-dichlorophenyl)propanamide
CID 68937415
1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 98956064
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 99167409
3-(3,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]propanamide
CID 110306883
(E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
CID 99633428
1-(3-chloro-4-hydroxyphenyl)pentan-3-one
CID 154645816

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The IUPAC name of 3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (CID 99714165) is 3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The canonical SMILES for 3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is CC(C)n1c(CNC(=O)CCc2ccc(O)c(Cl)c2)n[nH]c1=S.
What is the InChIKey of 3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The InChIKey is QSZFEZDEWJEJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-9(2)20-13(18-19-15(20)23)8-17-14(22)6-4-10-3-5-12(21)11(16)7-10/h3,5,7,9,21H,4,6,8H2,1-2H3,(H,17,22)(H,19,23).
What are the key properties of 3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 354.86 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 99714165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).