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

C23H26N4O2S — CID 112781817

IUPACN-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)NC3CCCC3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H26N4O2S/c1-16(22(28)24-18-10-6-7-11-18)30-23-26-25-21(17-8-4-3-5-9-17)27(23)19-12-14-20(29-2)15-13-19/h3-5,8-9,12-16,18H,6-7,10-11H2,1-2H3,(H,24,28)
InChIKeySBVJNXIZXZIMPO-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.48
Rot. Bonds7

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

N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 112781817) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID112781817
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)NC3CCCC3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H26N4O2S/c1-16(22(28)24-18-10-6-7-11-18)30-23-26-25-21(17-8-4-3-5-9-17)27(23)19-12-14-20(29-2)15-13-19/h3-5,8-9,12-16,18H,6-7,10-11H2,1-2H3,(H,24,28)
InChIKeySBVJNXIZXZIMPO-UHFFFAOYSA-N
XLogP4.48
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclopentyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632076
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 112781936
(2S)-N-cyclopropyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40659784
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 7907283
N-cyclopentyl-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 42968976
(2R)-N-cyclopentyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7555870
N-(2-cyanophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781824
(2R)-N-cyclopentyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632233
N-cyclopentyl-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870539
(2S)-N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8527616
N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55524859

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 112781817) is N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-n2c(SC(C)C(=O)NC3CCCC3)nnc2-c2ccccc2)cc1.
What is the InChIKey of N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is SBVJNXIZXZIMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16(22(28)24-18-10-6-7-11-18)30-23-26-25-21(17-8-4-3-5-9-17)27(23)19-12-14-20(29-2)15-13-19/h3-5,8-9,12-16,18H,6-7,10-11H2,1-2H3,(H,24,28).
What are the key properties of N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 422.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 112781817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).