(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide

C12H13ClN6O2S — CID 7170281

IUPAC(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)NC(N)=O
InChIInChI=1S/C12H13ClN6O2S/c1-6(10(20)16-11(14)21)22-12-18-17-9(19(12)15)7-2-4-8(13)5-3-7/h2-6H,15H2,1H3,(H3,14,16,20,21)/t6-/m1/s1
InChIKeyPSNGSWSYTTWRNE-ZCFIWIBFSA-N
MW340.80 g/mol
LogP0.99
Rot. Bonds4

About (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide

(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (PubChem CID 7170281) has the molecular formula C12H13ClN6O2S and a molecular weight of 340.80 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
PubChem CID7170281
Molecular FormulaC12H13ClN6O2S
Molecular Weight340.80 g/mol
Exact Mass340.05
IUPAC Name(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)NC(N)=O
InChIInChI=1S/C12H13ClN6O2S/c1-6(10(20)16-11(14)21)22-12-18-17-9(19(12)15)7-2-4-8(13)5-3-7/h2-6H,15H2,1H3,(H3,14,16,20,21)/t6-/m1/s1
InChIKeyPSNGSWSYTTWRNE-ZCFIWIBFSA-N
XLogP0.99
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7907279
(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7561883
(2S)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 40797731
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 3958616
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 3999073
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2459970
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40559935
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18278487
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 78456043
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7483681
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 7989573
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7170030

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (CID 7170281) is (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide is C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)NC(N)=O.
What is the InChIKey of (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The InChIKey is PSNGSWSYTTWRNE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H13ClN6O2S/c1-6(10(20)16-11(14)21)22-12-18-17-9(19(12)15)7-2-4-8(13)5-3-7/h2-6H,15H2,1H3,(H3,14,16,20,21)/t6-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide has a molecular weight of 340.80 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 7170281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).