N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide

C18H17ClN4O2S — CID 55609950

IUPACN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)Nc2cccc(Cl)c2-n2cncn2)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-25-13-5-7-14(8-6-13)26-10-9-17(24)22-16-4-2-3-15(19)18(16)23-12-20-11-21-23/h2-8,11-12H,9-10H2,1H3,(H,22,24)
InChIKeyCNGQNONKXUCIKQ-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.05
Rot. Bonds7

About N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide

N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 55609950) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID55609950
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)Nc2cccc(Cl)c2-n2cncn2)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-25-13-5-7-14(8-6-13)26-10-9-17(24)22-16-4-2-3-15(19)18(16)23-12-20-11-21-23/h2-8,11-12H,9-10H2,1H3,(H,22,24)
InChIKeyCNGQNONKXUCIKQ-UHFFFAOYSA-N
XLogP4.05
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid
CID 60940339
2-(2-aminoethoxy)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 79473828
3-(4-methoxyphenyl)sulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31959778
N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 47029762
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methoxy-2-methylpropanamide
CID 103028879
3-(aminomethyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 81070411
3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 55774971
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
(2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
CID 61178604
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 55610031
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide
CID 154774877
3-chloro-N-methyl-2-(1,2,4-triazol-1-yl)aniline
CID 63090210

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide (CID 55609950) is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(SCCC(=O)Nc2cccc(Cl)c2-n2cncn2)cc1.
What is the InChIKey of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is CNGQNONKXUCIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-25-13-5-7-14(8-6-13)26-10-9-17(24)22-16-4-2-3-15(19)18(16)23-12-20-11-21-23/h2-8,11-12H,9-10H2,1H3,(H,22,24).
What are the key properties of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 388.88 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 55609950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).