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

C19H19N5O2S — CID 40559935

IUPAC(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nnc2-c2ccccc2)cc1
InChIInChI=1S/C19H19N5O2S/c1-12-8-10-15(11-9-12)24-16(14-6-4-3-5-7-14)22-23-19(24)27-13(2)17(25)21-18(20)26/h3-11,13H,1-2H3,(H3,20,21,25,26)/t13-/m1/s1
InChIKeyKKIYBMFCZKHWQR-CYBMUJFWSA-N
MW381.46 g/mol
LogP2.92
Rot. Bonds5

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

(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 40559935) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is (2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID40559935
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nnc2-c2ccccc2)cc1
InChIInChI=1S/C19H19N5O2S/c1-12-8-10-15(11-9-12)24-16(14-6-4-3-5-7-14)22-23-19(24)27-13(2)17(25)21-18(20)26/h3-11,13H,1-2H3,(H3,20,21,25,26)/t13-/m1/s1
InChIKeyKKIYBMFCZKHWQR-CYBMUJFWSA-N
XLogP2.92
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-carbamoyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782197
(2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547464
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168533
N-carbamoyl-3-methyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 112782200
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
(2S)-N-cyclopropyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40659784
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977053
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112779809
(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7170281
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929
N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46617658
(2R)-N-cyclopentyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632076

Frequently Asked Questions

What is the IUPAC name of (2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 40559935) is (2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nnc2-c2ccccc2)cc1.
What is the InChIKey of (2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KKIYBMFCZKHWQR-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-12-8-10-15(11-9-12)24-16(14-6-4-3-5-7-14)22-23-19(24)27-13(2)17(25)21-18(20)26/h3-11,13H,1-2H3,(H3,20,21,25,26)/t13-/m1/s1.
What are the key properties of (2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 381.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 40559935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).