N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C17H16ClN5O2S — CID 42975870

IUPACN-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(SC(C)C(=O)Nc3ccc(Cl)cn3)n[nH]2)cc1
InChIInChI=1S/C17H16ClN5O2S/c1-10(16(24)20-14-8-5-12(18)9-19-14)26-17-21-15(22-23-17)11-3-6-13(25-2)7-4-11/h3-10H,1-2H3,(H,19,20,24)(H,21,22,23)
InChIKeyMVDHDHCYDOTAGC-UHFFFAOYSA-N
MW389.87 g/mol
LogP3.65
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42975870) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID42975870
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(SC(C)C(=O)Nc3ccc(Cl)cn3)n[nH]2)cc1
InChIInChI=1S/C17H16ClN5O2S/c1-10(16(24)20-14-8-5-12(18)9-19-14)26-17-21-15(22-23-17)11-3-6-13(25-2)7-4-11/h3-10H,1-2H3,(H,19,20,24)(H,21,22,23)
InChIKeyMVDHDHCYDOTAGC-UHFFFAOYSA-N
XLogP3.65
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2,5-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986294
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25439099
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8986333
(2R)-N-(2-methoxyethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986152
(2R)-N-(2-chloro-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 29332135
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41259158
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 46623615
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7896701
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554589
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78722585
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554371
(2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40588008

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 42975870) is N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nc(SC(C)C(=O)Nc3ccc(Cl)cn3)n[nH]2)cc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MVDHDHCYDOTAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c1-10(16(24)20-14-8-5-12(18)9-19-14)26-17-21-15(22-23-17)11-3-6-13(25-2)7-4-11/h3-10H,1-2H3,(H,19,20,24)(H,21,22,23).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 389.87 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42975870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).