2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile

C18H17N5 — CID 86785873

IUPAC2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile
SMILESCc1cc(CNc2ccc(CC#N)cc2)ccc1-n1cncn1
InChIInChI=1S/C18H17N5/c1-14-10-16(4-7-18(14)23-13-20-12-22-23)11-21-17-5-2-15(3-6-17)8-9-19/h2-7,10,12-13,21H,8,11H2,1H3
InChIKeyXVCCUTCESAMRHQ-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.25
Rot. Bonds5

About 2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile

2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile (PubChem CID 86785873) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile
PubChem CID86785873
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile
SMILESCc1cc(CNc2ccc(CC#N)cc2)ccc1-n1cncn1
InChIInChI=1S/C18H17N5/c1-14-10-16(4-7-18(14)23-13-20-12-22-23)11-21-17-5-2-15(3-6-17)8-9-19/h2-7,10,12-13,21H,8,11H2,1H3
InChIKeyXVCCUTCESAMRHQ-UHFFFAOYSA-N
XLogP3.25
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile (CID 86785873) is 2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile is Cc1cc(CNc2ccc(CC#N)cc2)ccc1-n1cncn1.
What is the InChIKey of 2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile?
The InChIKey is XVCCUTCESAMRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c1-14-10-16(4-7-18(14)23-13-20-12-22-23)11-21-17-5-2-15(3-6-17)8-9-19/h2-7,10,12-13,21H,8,11H2,1H3.
What are the key properties of 2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile?
2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile has a molecular weight of 303.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile is sourced from PubChem (CID 86785873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).