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

C16H17N5 — CID 851515

IUPACN-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C16H17N5/c1-2-4-13(5-3-1)10-17-15-8-6-14(7-9-15)11-18-16-19-12-20-21-16/h1-9,12,17H,10-11H2,(H2,18,19,20,21)
InChIKeyNSIDRSJPUIECJS-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.03
Rot. Bonds6

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

N-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 851515) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is N-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID851515
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC NameN-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C16H17N5/c1-2-4-13(5-3-1)10-17-15-8-6-14(7-9-15)11-18-16-19-12-20-21-16/h1-9,12,17H,10-11H2,(H2,18,19,20,21)
InChIKeyNSIDRSJPUIECJS-UHFFFAOYSA-N
XLogP3.03
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 851515) is N-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine is c1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1.
What is the InChIKey of N-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is NSIDRSJPUIECJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-2-4-13(5-3-1)10-17-15-8-6-14(7-9-15)11-18-16-19-12-20-21-16/h1-9,12,17H,10-11H2,(H2,18,19,20,21).
What are the key properties of N-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 279.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 851515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).