(2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide

C17H22F2N6O3S — CID 26168603

IUPAC(2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCC(C)CNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(OC(F)F)cc2)n1N
InChIInChI=1S/C17H22F2N6O3S/c1-9(2)8-21-16(27)22-14(26)10(3)29-17-24-23-13(25(17)20)11-4-6-12(7-5-11)28-15(18)19/h4-7,9-10,15H,8,20H2,1-3H3,(H2,21,22,26,27)/t10-/m0/s1
InChIKeyRMEAFQGMMAVTCV-JTQLQIEISA-N
MW428.47 g/mol
LogP2.22
Rot. Bonds8

About (2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide

(2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide (PubChem CID 26168603) has the molecular formula C17H22F2N6O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
PubChem CID26168603
Molecular FormulaC17H22F2N6O3S
Molecular Weight428.47 g/mol
Exact Mass428.14
IUPAC Name(2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCC(C)CNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(OC(F)F)cc2)n1N
InChIInChI=1S/C17H22F2N6O3S/c1-9(2)8-21-16(27)22-14(26)10(3)29-17-24-23-13(25(17)20)11-4-6-12(7-5-11)28-15(18)19/h4-7,9-10,15H,8,20H2,1-3H3,(H2,21,22,26,27)/t10-/m0/s1
InChIKeyRMEAFQGMMAVTCV-JTQLQIEISA-N
XLogP2.22
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 46530001
(2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 41259170
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 46621445
(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
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 55421037
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2682632
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78764937
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 9002816
propan-2-yl 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18271015
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide
CID 42974389
(2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41091624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide (CID 26168603) is (2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide is CC(C)CNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(OC(F)F)cc2)n1N.
What is the InChIKey of (2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
The InChIKey is RMEAFQGMMAVTCV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22F2N6O3S/c1-9(2)8-21-16(27)22-14(26)10(3)29-17-24-23-13(25(17)20)11-4-6-12(7-5-11)28-15(18)19/h4-7,9-10,15H,8,20H2,1-3H3,(H2,21,22,26,27)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
(2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide has a molecular weight of 428.47 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide is sourced from PubChem (CID 26168603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).