(2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C16H19N5O3S — CID 25387222

IUPAC(2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCCn1c(S[C@H](C)C(=O)Nc2ccc(C#N)cc2)n[nH]c1=O
InChIInChI=1S/C16H19N5O3S/c1-11(14(22)18-13-6-4-12(10-17)5-7-13)25-16-20-19-15(23)21(16)8-3-9-24-2/h4-7,11H,3,8-9H2,1-2H3,(H,18,22)(H,19,23)/t11-/m1/s1
InChIKeyAMNVVXJBUMJIEA-LLVKDONJSA-N
MW361.43 g/mol
LogP1.60
Rot. Bonds8

About (2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 25387222) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is (2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID25387222
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name(2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCCn1c(S[C@H](C)C(=O)Nc2ccc(C#N)cc2)n[nH]c1=O
InChIInChI=1S/C16H19N5O3S/c1-11(14(22)18-13-6-4-12(10-17)5-7-13)25-16-20-19-15(23)21(16)8-3-9-24-2/h4-7,11H,3,8-9H2,1-2H3,(H,18,22)(H,19,23)/t11-/m1/s1
InChIKeyAMNVVXJBUMJIEA-LLVKDONJSA-N
XLogP1.60
TPSA112.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.60
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

(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 26011317
(2R)-N-(3-cyanophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455672
N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42974855
N-(4-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62055173
N-(4-cyanophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18284768
3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 55323186
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 7837063
(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8574203
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 16543066
2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40689222
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8627756
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42897364

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 25387222) is (2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is COCCCn1c(S[C@H](C)C(=O)Nc2ccc(C#N)cc2)n[nH]c1=O.
What is the InChIKey of (2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is AMNVVXJBUMJIEA-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-11(14(22)18-13-6-4-12(10-17)5-7-13)25-16-20-19-15(23)21(16)8-3-9-24-2/h4-7,11H,3,8-9H2,1-2H3,(H,18,22)(H,19,23)/t11-/m1/s1.
What are the key properties of (2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 361.43 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-cyanophenyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 25387222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).