4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile

C27H25N5OS — CID 71521138

IUPAC4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile
SMILESCc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(C#N)cc1
InChIInChI=1S/C27H25N5OS/c1-19-15-23(12-13-25(19)21-10-8-20(16-28)9-11-21)33-18-26-30-31-27(34-24-6-2-3-7-24)32(26)22-5-4-14-29-17-22/h4-5,8-15,17,24H,2-3,6-7,18H2,1H3
InChIKeyYDNMDGJXGKDEHD-UHFFFAOYSA-N
MW467.60 g/mol
LogP6.12
Rot. Bonds7

About 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile

4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile (PubChem CID 71521138) has the molecular formula C27H25N5OS and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile
PubChem CID71521138
Molecular FormulaC27H25N5OS
Molecular Weight467.60 g/mol
Exact Mass467.18
IUPAC Name4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile
SMILESCc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(C#N)cc1
InChIInChI=1S/C27H25N5OS/c1-19-15-23(12-13-25(19)21-10-8-20(16-28)9-11-21)33-18-26-30-31-27(34-24-6-2-3-7-24)32(26)22-5-4-14-29-17-22/h4-5,8-15,17,24H,2-3,6-7,18H2,1H3
InChIKeyYDNMDGJXGKDEHD-UHFFFAOYSA-N
XLogP6.12
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]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

Nms-873
CID 71521142
4-(((4-(4-Ethoxy-PH)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)ME)benzonitrile
CID 662145
5-((5-(((5-cyano-3''-ethoxybiphenyl-2-yl)methoxy)methyl)-1H-imidazol-1-yl)methyl)picolinonitrile
CID 44395111
4-[[4-(4-Ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4243094
2-Methoxy-5-[3-(methoxymethyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]pyridine
CID 44577937
3-[4-[(5-Cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-yn-1-ol
CID 132118455
tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate
CID 139298212
N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]propanamide
CID 139298217
3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 139298246
3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine
CID 139298248
3-[4-[(5-Cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-methylpiperazine-1-carboxylate
CID 139298250
N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine
CID 139298264

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile?
The IUPAC name of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile (CID 71521138) is 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile?
The canonical SMILES for 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile is Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile?
The InChIKey is YDNMDGJXGKDEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5OS/c1-19-15-23(12-13-25(19)21-10-8-20(16-28)9-11-21)33-18-26-30-31-27(34-24-6-2-3-7-24)32(26)22-5-4-14-29-17-22/h4-5,8-15,17,24H,2-3,6-7,18H2,1H3.
What are the key properties of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile?
4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile has a molecular weight of 467.60 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]benzonitrile is sourced from PubChem (CID 71521138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).