N-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

C17H19N5O — CID 851512

IUPACN-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccccc1CNc1ccc(CNc2ncn[nH]2)cc1
InChIInChI=1S/C17H19N5O/c1-23-16-5-3-2-4-14(16)11-18-15-8-6-13(7-9-15)10-19-17-20-12-21-22-17/h2-9,12,18H,10-11H2,1H3,(H2,19,20,21,22)
InChIKeyQMRCYWDDPWMVEW-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.04
Rot. Bonds7

About N-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

N-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 851512) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID851512
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC NameN-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccccc1CNc1ccc(CNc2ncn[nH]2)cc1
InChIInChI=1S/C17H19N5O/c1-23-16-5-3-2-4-14(16)11-18-15-8-6-13(7-9-15)10-19-17-20-12-21-22-17/h2-9,12,18H,10-11H2,1H3,(H2,19,20,21,22)
InChIKeyQMRCYWDDPWMVEW-UHFFFAOYSA-N
XLogP3.04
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 851512) is N-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is COc1ccccc1CNc1ccc(CNc2ncn[nH]2)cc1.
What is the InChIKey of N-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is QMRCYWDDPWMVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-23-16-5-3-2-4-14(16)11-18-15-8-6-13(7-9-15)10-19-17-20-12-21-22-17/h2-9,12,18H,10-11H2,1H3,(H2,19,20,21,22).
What are the key properties of N-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 309.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-methoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 851512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).