3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole

C16H18ClN3S — CID 60603455

IUPAC3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole
SMILESClc1ccccc1CCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C16H18ClN3S/c17-14-4-2-1-3-11(14)9-10-21-16-19-18-15(12-5-6-12)20(16)13-7-8-13/h1-4,12-13H,5-10H2
InChIKeyXTNVDPAPXRALGX-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.48
Rot. Bonds6

About 3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole

3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole (PubChem CID 60603455) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole
PubChem CID60603455
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole
SMILESClc1ccccc1CCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C16H18ClN3S/c17-14-4-2-1-3-11(14)9-10-21-16-19-18-15(12-5-6-12)20(16)13-7-8-13/h1-4,12-13H,5-10H2
InChIKeyXTNVDPAPXRALGX-UHFFFAOYSA-N
XLogP4.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 130364519
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9027657
5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 62101926
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 7665399
8-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
CID 42021119
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8649786
3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 60515376
N-carbamoyl-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135790
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile
CID 62921467
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 17390631
2-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentan-1-amine
CID 79576666

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole?
The IUPAC name of 3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole (CID 60603455) is 3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole is Clc1ccccc1CCSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole?
The InChIKey is XTNVDPAPXRALGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c17-14-4-2-1-3-11(14)9-10-21-16-19-18-15(12-5-6-12)20(16)13-7-8-13/h1-4,12-13H,5-10H2.
What are the key properties of 3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole?
3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole has a molecular weight of 319.86 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethylsulfanyl]-4,5-dicyclopropyl-1,2,4-triazole is sourced from PubChem (CID 60603455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).