4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile

C13H14ClN5S — CID 102668279

IUPAC4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
SMILESCCn1c(CN)nnc1SCc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H14ClN5S/c1-2-19-12(7-16)17-18-13(19)20-8-10-4-3-9(6-15)5-11(10)14/h3-5H,2,7-8,16H2,1H3
InChIKeyJEYUHWWPOXTNIR-UHFFFAOYSA-N
MW307.81 g/mol
LogP2.57
Rot. Bonds5

About 4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile

4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile (PubChem CID 102668279) has the molecular formula C13H14ClN5S and a molecular weight of 307.81 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
PubChem CID102668279
Molecular FormulaC13H14ClN5S
Molecular Weight307.81 g/mol
Exact Mass307.07
IUPAC Name4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
SMILESCCn1c(CN)nnc1SCc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H14ClN5S/c1-2-19-12(7-16)17-18-13(19)20-8-10-4-3-9(6-15)5-11(10)14/h3-5H,2,7-8,16H2,1H3
InChIKeyJEYUHWWPOXTNIR-UHFFFAOYSA-N
XLogP2.57
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668278
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 116519566
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802
[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 107306664
[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313774
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
[5-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 79256281
4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile
CID 114483891
[4-ethyl-5-(1,2-oxazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313232
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 65322970
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile
CID 102668396

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile (CID 102668279) is 4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile is CCn1c(CN)nnc1SCc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile?
The InChIKey is JEYUHWWPOXTNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5S/c1-2-19-12(7-16)17-18-13(19)20-8-10-4-3-9(6-15)5-11(10)14/h3-5H,2,7-8,16H2,1H3.
What are the key properties of 4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile?
4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile has a molecular weight of 307.81 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102668279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).