(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide

C14H16Cl2N6O2S — CID 7915698

IUPAC(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
SMILESCC(C)[C@@H](Sc1nnc(-c2cc(Cl)ccc2Cl)n1N)C(=O)NC(N)=O
InChIInChI=1S/C14H16Cl2N6O2S/c1-6(2)10(12(23)19-13(17)24)25-14-21-20-11(22(14)18)8-5-7(15)3-4-9(8)16/h3-6,10H,18H2,1-2H3,(H3,17,19,23,24)/t10-/m1/s1
InChIKeyBHQNCMMQGRLKJK-SNVBAGLBSA-N
MW403.30 g/mol
LogP2.28
Rot. Bonds5

About (2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide

(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide (PubChem CID 7915698) has the molecular formula C14H16Cl2N6O2S and a molecular weight of 403.30 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
PubChem CID7915698
Molecular FormulaC14H16Cl2N6O2S
Molecular Weight403.30 g/mol
Exact Mass402.04
IUPAC Name(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
SMILESCC(C)[C@@H](Sc1nnc(-c2cc(Cl)ccc2Cl)n1N)C(=O)NC(N)=O
InChIInChI=1S/C14H16Cl2N6O2S/c1-6(2)10(12(23)19-13(17)24)25-14-21-20-11(22(14)18)8-5-7(15)3-4-9(8)16/h3-6,10H,18H2,1-2H3,(H3,17,19,23,24)/t10-/m1/s1
InChIKeyBHQNCMMQGRLKJK-SNVBAGLBSA-N
XLogP2.28
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide with MolForge

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Related Compounds

(2S)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7183732
(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7915695
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7170030
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7582351
N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 42978169
(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7582446
(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7170281
3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 7570021
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 25386754
(2S)-N-carbamoyl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 40812490
(2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide
CID 7870662
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7269814

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide (CID 7915698) is (2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide is CC(C)[C@@H](Sc1nnc(-c2cc(Cl)ccc2Cl)n1N)C(=O)NC(N)=O.
What is the InChIKey of (2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
The InChIKey is BHQNCMMQGRLKJK-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16Cl2N6O2S/c1-6(2)10(12(23)19-13(17)24)25-14-21-20-11(22(14)18)8-5-7(15)3-4-9(8)16/h3-6,10H,18H2,1-2H3,(H3,17,19,23,24)/t10-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide has a molecular weight of 403.30 g/mol, XLogP of 2.28, 5 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-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide is sourced from PubChem (CID 7915698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).