4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile

C11H11N5O — CID 81302773

IUPAC4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
SMILESCOc1ccc(C#N)c(NCc2ncn[nH]2)c1
InChIInChI=1S/C11H11N5O/c1-17-9-3-2-8(5-12)10(4-9)13-6-11-14-7-15-16-11/h2-4,7,13H,6H2,1H3,(H,14,15,16)
InChIKeyPQBKKOSKCFVCLV-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.30
Rot. Bonds4

About 4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile

4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile (PubChem CID 81302773) has the molecular formula C11H11N5O and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
PubChem CID81302773
Molecular FormulaC11H11N5O
Molecular Weight229.24 g/mol
Exact Mass229.10
IUPAC Name4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
SMILESCOc1ccc(C#N)c(NCc2ncn[nH]2)c1
InChIInChI=1S/C11H11N5O/c1-17-9-3-2-8(5-12)10(4-9)13-6-11-14-7-15-16-11/h2-4,7,13H,6H2,1H3,(H,14,15,16)
InChIKeyPQBKKOSKCFVCLV-UHFFFAOYSA-N
XLogP1.30
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 63083114
4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile
CID 81303550
2-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-methoxybenzonitrile
CID 81305001
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 114893690
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
2-[(2-hydroxyphenyl)methylamino]-4-methoxybenzonitrile
CID 114332634
4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 81299793
4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 81299253
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567
2-[(2-chlorophenyl)methylamino]-4-methoxybenzonitrile
CID 81299307

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile (CID 81302773) is 4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile is COc1ccc(C#N)c(NCc2ncn[nH]2)c1.
What is the InChIKey of 4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The InChIKey is PQBKKOSKCFVCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O/c1-17-9-3-2-8(5-12)10(4-9)13-6-11-14-7-15-16-11/h2-4,7,13H,6H2,1H3,(H,14,15,16).
What are the key properties of 4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile has a molecular weight of 229.24 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 81302773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).