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

C18H24N4O3S — CID 47080636

IUPACN-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(SC(C)C(=O)NC3CCCC3)n[nH]2)c(OC)c1
InChIInChI=1S/C18H24N4O3S/c1-11(17(23)19-12-6-4-5-7-12)26-18-20-16(21-22-18)14-9-8-13(24-2)10-15(14)25-3/h8-12H,4-7H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyQAVPXMKAMGQWHY-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.03
Rot. Bonds7

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

N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 47080636) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID47080636
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC NameN-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(SC(C)C(=O)NC3CCCC3)n[nH]2)c(OC)c1
InChIInChI=1S/C18H24N4O3S/c1-11(17(23)19-12-6-4-5-7-12)26-18-20-16(21-22-18)14-9-8-13(24-2)10-15(14)25-3/h8-12H,4-7H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyQAVPXMKAMGQWHY-UHFFFAOYSA-N
XLogP3.03
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 47080636) is N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nc(SC(C)C(=O)NC3CCCC3)n[nH]2)c(OC)c1.
What is the InChIKey of N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is QAVPXMKAMGQWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-11(17(23)19-12-6-4-5-7-12)26-18-20-16(21-22-18)14-9-8-13(24-2)10-15(14)25-3/h8-12H,4-7H2,1-3H3,(H,19,23)(H,20,21,22).
What are the key properties of N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 376.48 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 47080636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).