(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide

C24H30N4OS — CID 8935070

IUPAC(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc1
InChIInChI=1S/C24H30N4OS/c1-16-7-9-18(10-8-16)15-25-22(29)17(2)30-23-27-26-21(28(23)6)19-11-13-20(14-12-19)24(3,4)5/h7-14,17H,15H2,1-6H3,(H,25,29)/t17-/m0/s1
InChIKeyKOYKGDHFNHPHNP-KRWDZBQOSA-N
MW422.60 g/mol
LogP4.89
Rot. Bonds6

About (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide

(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 8935070) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID8935070
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc1
InChIInChI=1S/C24H30N4OS/c1-16-7-9-18(10-8-16)15-25-22(29)17(2)30-23-27-26-21(28(23)6)19-11-13-20(14-12-19)24(3,4)5/h7-14,17H,15H2,1-6H3,(H,25,29)/t17-/m0/s1
InChIKeyKOYKGDHFNHPHNP-KRWDZBQOSA-N
XLogP4.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 8935007
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7556136
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7814074
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 84875864
(2S)-N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8935027
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 51234880
(2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7169852
N-[(4-methylphenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17441704
(2R)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2508772
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 51235176
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 7897629
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7863346

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide (CID 8935070) is (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc1.
What is the InChIKey of (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is KOYKGDHFNHPHNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-16-7-9-18(10-8-16)15-25-22(29)17(2)30-23-27-26-21(28(23)6)19-11-13-20(14-12-19)24(3,4)5/h7-14,17H,15H2,1-6H3,(H,25,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 422.60 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 8935070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).