2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile

C19H24ClN5 — CID 45271462

IUPAC2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile
SMILESCC(c1nncn1C)N(CC1CCCCC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H24ClN5/c1-14(19-23-22-13-24(19)2)25(12-15-6-4-3-5-7-15)17-9-8-16(11-21)18(20)10-17/h8-10,13-15H,3-7,12H2,1-2H3
InChIKeyVLFJWWQCQZUSSI-UHFFFAOYSA-N
MW357.89 g/mol
LogP4.49
Rot. Bonds5

About 2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile

2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile (PubChem CID 45271462) has the molecular formula C19H24ClN5 and a molecular weight of 357.89 g/mol. Its IUPAC name is 2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile
PubChem CID45271462
Molecular FormulaC19H24ClN5
Molecular Weight357.89 g/mol
Exact Mass357.17
IUPAC Name2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile
SMILESCC(c1nncn1C)N(CC1CCCCC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H24ClN5/c1-14(19-23-22-13-24(19)2)25(12-15-6-4-3-5-7-15)17-9-8-16(11-21)18(20)10-17/h8-10,13-15H,3-7,12H2,1-2H3
InChIKeyVLFJWWQCQZUSSI-UHFFFAOYSA-N
XLogP4.49
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile (CID 45271462) is 2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile is CC(c1nncn1C)N(CC1CCCCC1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile?
The InChIKey is VLFJWWQCQZUSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5/c1-14(19-23-22-13-24(19)2)25(12-15-6-4-3-5-7-15)17-9-8-16(11-21)18(20)10-17/h8-10,13-15H,3-7,12H2,1-2H3.
What are the key properties of 2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile?
2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile has a molecular weight of 357.89 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclohexylmethyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 45271462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).