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

C14H16ClN5S — CID 102668278

IUPAC4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
SMILESCC(C)n1c(CN)nnc1SCc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H16ClN5S/c1-9(2)20-13(7-17)18-19-14(20)21-8-11-4-3-10(6-16)5-12(11)15/h3-5,9H,7-8,17H2,1-2H3
InChIKeyZSMRDNZCTCLGAE-UHFFFAOYSA-N
MW321.84 g/mol
LogP3.14
Rot. Bonds5

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

4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile (PubChem CID 102668278) has the molecular formula C14H16ClN5S and a molecular weight of 321.84 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
PubChem CID102668278
Molecular FormulaC14H16ClN5S
Molecular Weight321.84 g/mol
Exact Mass321.08
IUPAC Name4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
SMILESCC(C)n1c(CN)nnc1SCc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H16ClN5S/c1-9(2)20-13(7-17)18-19-14(20)21-8-11-4-3-10(6-16)5-12(11)15/h3-5,9H,7-8,17H2,1-2H3
InChIKeyZSMRDNZCTCLGAE-UHFFFAOYSA-N
XLogP3.14
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.84
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668279
[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313509
4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile
CID 63882735
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107881791
[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313046
3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole
CID 17283990
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 63090805
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 65322969
methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 63313612
[4-propan-2-yl-5-(thiophen-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 55205627
3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile
CID 102668396
[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313043

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile (CID 102668278) is 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile is CC(C)n1c(CN)nnc1SCc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile?
The InChIKey is ZSMRDNZCTCLGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5S/c1-9(2)20-13(7-17)18-19-14(20)21-8-11-4-3-10(6-16)5-12(11)15/h3-5,9H,7-8,17H2,1-2H3.
What are the key properties of 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile?
4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile has a molecular weight of 321.84 g/mol, XLogP of 3.14, 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-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102668278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).