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

C16H15Cl2N5 — CID 851510

IUPACN-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESClc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C16H15Cl2N5/c17-13-4-3-12(15(18)7-13)9-19-14-5-1-11(2-6-14)8-20-16-21-10-22-23-16/h1-7,10,19H,8-9H2,(H2,20,21,22,23)
InChIKeyVHSZPXHYNHFKED-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.34
Rot. Bonds6

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

N-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 851510) has the molecular formula C16H15Cl2N5 and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID851510
Molecular FormulaC16H15Cl2N5
Molecular Weight348.24 g/mol
Exact Mass347.07
IUPAC NameN-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESClc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C16H15Cl2N5/c17-13-4-3-12(15(18)7-13)9-19-14-5-1-11(2-6-14)8-20-16-21-10-22-23-16/h1-7,10,19H,8-9H2,(H2,20,21,22,23)
InChIKeyVHSZPXHYNHFKED-UHFFFAOYSA-N
XLogP4.34
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 851510) is N-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is Clc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)c(Cl)c1.
What is the InChIKey of N-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is VHSZPXHYNHFKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5/c17-13-4-3-12(15(18)7-13)9-19-14-5-1-11(2-6-14)8-20-16-21-10-22-23-16/h1-7,10,19H,8-9H2,(H2,20,21,22,23).
What are the key properties of N-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 348.24 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 851510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).