N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C21H23ClN4OS2 — CID 60573335

IUPACN-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCC1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C21H23ClN4OS2/c22-16-7-5-15(6-8-16)21(10-1-2-11-21)14-23-18(27)9-12-26-19(24-25-20(26)28)17-4-3-13-29-17/h3-8,13H,1-2,9-12,14H2,(H,23,27)(H,25,28)
InChIKeyITCYVVZATNHUIX-UHFFFAOYSA-N
MW447.03 g/mol
LogP5.34
Rot. Bonds7

About N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 60573335) has the molecular formula C21H23ClN4OS2 and a molecular weight of 447.03 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID60573335
Molecular FormulaC21H23ClN4OS2
Molecular Weight447.03 g/mol
Exact Mass446.10
IUPAC NameN-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCC1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C21H23ClN4OS2/c22-16-7-5-15(6-8-16)21(10-1-2-11-21)14-23-18(27)9-12-26-19(24-25-20(26)28)17-4-3-13-29-17/h3-8,13H,1-2,9-12,14H2,(H,23,27)(H,25,28)
InChIKeyITCYVVZATNHUIX-UHFFFAOYSA-N
XLogP5.34
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.03
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 60573335) is N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)NCC1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is ITCYVVZATNHUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS2/c22-16-7-5-15(6-8-16)21(10-1-2-11-21)14-23-18(27)9-12-26-19(24-25-20(26)28)17-4-3-13-29-17/h3-8,13H,1-2,9-12,14H2,(H,23,27)(H,25,28).
What are the key properties of N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 447.03 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 60573335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).