(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C16H20ClN5O3S — CID 2459970

IUPAC(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN5O3S/c1-10(14(23)19-15(18)24)26-16-21-20-13(22(16)8-3-9-25-2)11-4-6-12(17)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H3,18,19,23,24)/t10-/m1/s1
InChIKeySGNUCOHDKUDROV-SNVBAGLBSA-N
MW397.89 g/mol
LogP2.31
Rot. Bonds8

About (2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2459970) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is (2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2459970
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC Name(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN5O3S/c1-10(14(23)19-15(18)24)26-16-21-20-13(22(16)8-3-9-25-2)11-4-6-12(17)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H3,18,19,23,24)/t10-/m1/s1
InChIKeySGNUCOHDKUDROV-SNVBAGLBSA-N
XLogP2.31
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2611243
(2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 27304745
(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7146312
(2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 41096477
(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7170281
(2R)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7276977
N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 42978169
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
CID 55498320
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 24566771
(2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 2078607
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 46677183
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 46677185

Frequently Asked Questions

What is the IUPAC name of (2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2459970) is (2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COCCCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is SGNUCOHDKUDROV-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c1-10(14(23)19-15(18)24)26-16-21-20-13(22(16)8-3-9-25-2)11-4-6-12(17)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H3,18,19,23,24)/t10-/m1/s1.
What are the key properties of (2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 397.89 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2459970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).