3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C18H15ClN4OS — CID 7878890

IUPAC3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCc1cc(OCc2nc(SCc3cccc(C#N)c3)n[nH]2)ccc1Cl
InChIInChI=1S/C18H15ClN4OS/c1-12-7-15(5-6-16(12)19)24-10-17-21-18(23-22-17)25-11-14-4-2-3-13(8-14)9-20/h2-8H,10-11H2,1H3,(H,21,22,23)
InChIKeyDXCRPNAKDZGEPE-UHFFFAOYSA-N
MW370.87 g/mol
LogP4.51
Rot. Bonds6

About 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 7878890) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID7878890
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Name3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCc1cc(OCc2nc(SCc3cccc(C#N)c3)n[nH]2)ccc1Cl
InChIInChI=1S/C18H15ClN4OS/c1-12-7-15(5-6-16(12)19)24-10-17-21-18(23-22-17)25-11-14-4-2-3-13(8-14)9-20/h2-8H,10-11H2,1H3,(H,21,22,23)
InChIKeyDXCRPNAKDZGEPE-UHFFFAOYSA-N
XLogP4.51
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7878885
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282
5-[(4-chlorophenoxy)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 29316799
3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 166195907
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 7878877
tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7878906
5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole
CID 7878935
N-benzyl-N-tert-butyl-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2404453
4-[(4-chloro-3-methylphenoxy)methyl]benzonitrile
CID 22688362
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole
CID 51876437
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3548788
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 2115460

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 7878890) is 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is Cc1cc(OCc2nc(SCc3cccc(C#N)c3)n[nH]2)ccc1Cl.
What is the InChIKey of 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is DXCRPNAKDZGEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c1-12-7-15(5-6-16(12)19)24-10-17-21-18(23-22-17)25-11-14-4-2-3-13(8-14)9-20/h2-8H,10-11H2,1H3,(H,21,22,23).
What are the key properties of 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 370.87 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 7878890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).