N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H25N5O2S — CID 46658577

IUPACN-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NC(=O)NC3CC3)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C23H25N5O2S/c1-14-9-12-19(13-15(14)2)28-20(17-7-5-4-6-8-17)26-27-23(28)31-16(3)21(29)25-22(30)24-18-10-11-18/h4-9,12-13,16,18H,10-11H2,1-3H3,(H2,24,25,29,30)
InChIKeyAJVKVKPIGRMYFV-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.02
Rot. Bonds6

About N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46658577) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46658577
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC NameN-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NC(=O)NC3CC3)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C23H25N5O2S/c1-14-9-12-19(13-15(14)2)28-20(17-7-5-4-6-8-17)26-27-23(28)31-16(3)21(29)25-22(30)24-18-10-11-18/h4-9,12-13,16,18H,10-11H2,1-3H3,(H2,24,25,29,30)
InChIKeyAJVKVKPIGRMYFV-UHFFFAOYSA-N
XLogP4.02
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2S)-N-cyclopropyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40659784
(2R)-N-cyclopentyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632076
(2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2565547
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 55525464
N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781817
N-(cyclopropylcarbamoyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17410382
2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)propanamide
CID 24557800
N-(cyclopropylcarbamoyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24557773
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 42987811
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40559935
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 7907283
(2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631681

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46658577) is N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-n2c(SC(C)C(=O)NC(=O)NC3CC3)nnc2-c2ccccc2)cc1C.
What is the InChIKey of N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is AJVKVKPIGRMYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-14-9-12-19(13-15(14)2)28-20(17-7-5-4-6-8-17)26-27-23(28)31-16(3)21(29)25-22(30)24-18-10-11-18/h4-9,12-13,16,18H,10-11H2,1-3H3,(H2,24,25,29,30).
What are the key properties of N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 435.55 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46658577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).