2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile

C12H12ClN5 — CID 80683009

IUPAC2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
SMILESCn1cnc(CCNc2cccc(Cl)c2C#N)n1
InChIInChI=1S/C12H12ClN5/c1-18-8-16-12(17-18)5-6-15-11-4-2-3-10(13)9(11)7-14/h2-4,8,15H,5-6H2,1H3
InChIKeyLNFUOZRFVUUKCC-UHFFFAOYSA-N
MW261.72 g/mol
LogP1.99
Rot. Bonds4

About 2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile

2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile (PubChem CID 80683009) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is 2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
PubChem CID80683009
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
SMILESCn1cnc(CCNc2cccc(Cl)c2C#N)n1
InChIInChI=1S/C12H12ClN5/c1-18-8-16-12(17-18)5-6-15-11-4-2-3-10(13)9(11)7-14/h2-4,8,15H,5-6H2,1H3
InChIKeyLNFUOZRFVUUKCC-UHFFFAOYSA-N
XLogP1.99
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 114143992
2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 113345409
2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine
CID 80681480
2-(2-aminoethylamino)-6-chlorobenzonitrile
CID 62496330
2-chloro-6-(2-cyanoethylamino)benzonitrile
CID 131065808
3-amino-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile
CID 103383493
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 113381723
2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669738
2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 61361195
4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 81306204
4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680586
2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-4-carbonitrile
CID 80683010

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile (CID 80683009) is 2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile is Cn1cnc(CCNc2cccc(Cl)c2C#N)n1.
What is the InChIKey of 2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
The InChIKey is LNFUOZRFVUUKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5/c1-18-8-16-12(17-18)5-6-15-11-4-2-3-10(13)9(11)7-14/h2-4,8,15H,5-6H2,1H3.
What are the key properties of 2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile has a molecular weight of 261.72 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 80683009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).