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

C17H22ClN5O3S — CID 55503699

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCOc1ccc(Cl)cc1-c1nc(SC(C)C(=O)NC(=O)NCC(C)C)n[nH]1
InChIInChI=1S/C17H22ClN5O3S/c1-9(2)8-19-16(25)21-15(24)10(3)27-17-20-14(22-23-17)12-7-11(18)5-6-13(12)26-4/h5-7,9-10H,8H2,1-4H3,(H,20,22,23)(H2,19,21,24,25)
InChIKeyNGMFAEBSEKKXCE-UHFFFAOYSA-N
MW411.92 g/mol
LogP3.10
Rot. Bonds7

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

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide (PubChem CID 55503699) has the molecular formula C17H22ClN5O3S and a molecular weight of 411.92 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
PubChem CID55503699
Molecular FormulaC17H22ClN5O3S
Molecular Weight411.92 g/mol
Exact Mass411.11
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCOc1ccc(Cl)cc1-c1nc(SC(C)C(=O)NC(=O)NCC(C)C)n[nH]1
InChIInChI=1S/C17H22ClN5O3S/c1-9(2)8-19-16(25)21-15(24)10(3)27-17-20-14(22-23-17)12-7-11(18)5-6-13(12)26-4/h5-7,9-10H,8H2,1-4H3,(H,20,22,23)(H2,19,21,24,25)
InChIKeyNGMFAEBSEKKXCE-UHFFFAOYSA-N
XLogP3.10
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 29203219
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CID 7982286
(2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11920195
1-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 42887090
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CID 16543322
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 134014689
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 112786208
ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 58948854
(2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954251
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-octan-2-yl]acetamide
CID 8806899
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CID 94813795

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide (CID 55503699) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide is COc1ccc(Cl)cc1-c1nc(SC(C)C(=O)NC(=O)NCC(C)C)n[nH]1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
The InChIKey is NGMFAEBSEKKXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3S/c1-9(2)8-19-16(25)21-15(24)10(3)27-17-20-14(22-23-17)12-7-11(18)5-6-13(12)26-4/h5-7,9-10H,8H2,1-4H3,(H,20,22,23)(H2,19,21,24,25).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide has a molecular weight of 411.92 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide is sourced from PubChem (CID 55503699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).