4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile

C14H17N5S — CID 114483891

IUPAC4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CSc1nnc(C)n1CCN
InChIInChI=1S/C14H17N5S/c1-10-7-12(8-16)3-4-13(10)9-20-14-18-17-11(2)19(14)6-5-15/h3-4,7H,5-6,9,15H2,1-2H3
InChIKeyZROFCTDRAGKTTN-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.02
Rot. Bonds5

About 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile

4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile (PubChem CID 114483891) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile
PubChem CID114483891
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CSc1nnc(C)n1CCN
InChIInChI=1S/C14H17N5S/c1-10-7-12(8-16)3-4-13(10)9-20-14-18-17-11(2)19(14)6-5-15/h3-4,7H,5-6,9,15H2,1-2H3
InChIKeyZROFCTDRAGKTTN-UHFFFAOYSA-N
XLogP2.02
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294744
3-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)benzonitrile
CID 114483960
2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 114930401
4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668279
2-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294653
2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294693
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483936
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 114483968
2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294363
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile (CID 114483891) is 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CSc1nnc(C)n1CCN.
What is the InChIKey of 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile?
The InChIKey is ZROFCTDRAGKTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-10-7-12(8-16)3-4-13(10)9-20-14-18-17-11(2)19(14)6-5-15/h3-4,7H,5-6,9,15H2,1-2H3.
What are the key properties of 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile?
4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile has a molecular weight of 287.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114483891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).