N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C16H16ClN5OS — CID 78655209

IUPACN-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(C)nnc1SC(C)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H16ClN5OS/c1-4-7-22-11(3)20-21-16(22)24-10(2)15(23)19-13-6-5-12(9-18)14(17)8-13/h4-6,8,10H,1,7H2,2-3H3,(H,19,23)
InChIKeyIYDXZZANLUPBHG-UHFFFAOYSA-N
MW361.86 g/mol
LogP3.42
Rot. Bonds6

About N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 78655209) has the molecular formula C16H16ClN5OS and a molecular weight of 361.86 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID78655209
Molecular FormulaC16H16ClN5OS
Molecular Weight361.86 g/mol
Exact Mass361.08
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(C)nnc1SC(C)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H16ClN5OS/c1-4-7-22-11(3)20-21-16(22)24-10(2)15(23)19-13-6-5-12(9-18)14(17)8-13/h4-6,8,10H,1,7H2,2-3H3,(H,19,23)
InChIKeyIYDXZZANLUPBHG-UHFFFAOYSA-N
XLogP3.42
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46618393
(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25409442
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 55540841
ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387748
(2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 7420798
(2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 27144173
N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 24520288
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 9308809
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42116808
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014713
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40652564

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 78655209) is N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(C)nnc1SC(C)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is IYDXZZANLUPBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5OS/c1-4-7-22-11(3)20-21-16(22)24-10(2)15(23)19-13-6-5-12(9-18)14(17)8-13/h4-6,8,10H,1,7H2,2-3H3,(H,19,23).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 361.86 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 78655209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).