2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C21H23N5S — CID 11740334

IUPAC2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCCCc1nnc(SCc2ccccc2C#N)n1Cc1ccc(N)cc1
InChIInChI=1S/C21H23N5S/c1-2-3-8-20-24-25-21(26(20)14-16-9-11-19(23)12-10-16)27-15-18-7-5-4-6-17(18)13-22/h4-7,9-12H,2-3,8,14-15,23H2,1H3
InChIKeyTYADQNIKVXRVPE-UHFFFAOYSA-N
MW377.52 g/mol
LogP4.42
Rot. Bonds8

About 2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 11740334) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is 2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID11740334
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC Name2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCCCc1nnc(SCc2ccccc2C#N)n1Cc1ccc(N)cc1
InChIInChI=1S/C21H23N5S/c1-2-3-8-20-24-25-21(26(20)14-16-9-11-19(23)12-10-16)27-15-18-7-5-4-6-17(18)13-22/h4-7,9-12H,2-3,8,14-15,23H2,1H3
InChIKeyTYADQNIKVXRVPE-UHFFFAOYSA-N
XLogP4.42
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[[4-[(4-aminophenyl)methyl]-5-butyl-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

methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 10364253
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16565143
3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10070562
2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
CID 10369225
3-butyl-4-[(4-nitrophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 10366493
2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 2219924
3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10409437
2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide
CID 19802748
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 92644615
2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 23800373
4-[(2-butylbenzimidazol-1-yl)methyl]aniline
CID 54524981
ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 40742465

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 11740334) is 2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is CCCCc1nnc(SCc2ccccc2C#N)n1Cc1ccc(N)cc1.
What is the InChIKey of 2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is TYADQNIKVXRVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-2-3-8-20-24-25-21(26(20)14-16-9-11-19(23)12-10-16)27-15-18-7-5-4-6-17(18)13-22/h4-7,9-12H,2-3,8,14-15,23H2,1H3.
What are the key properties of 2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 377.52 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 11740334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).