N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine

C18H18N8 — CID 84598718

IUPACN-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCC(NCc1nnnn1-c1ccccc1)c1cccc(-n2cncn2)c1
InChIInChI=1S/C18H18N8/c1-14(15-6-5-9-17(10-15)25-13-19-12-21-25)20-11-18-22-23-24-26(18)16-7-3-2-4-8-16/h2-10,12-14,20H,11H2,1H3
InChIKeyKYMYCMWKBYLEFO-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.09
Rot. Bonds6

About N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine

N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 84598718) has the molecular formula C18H18N8 and a molecular weight of 346.40 g/mol. Its IUPAC name is N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID84598718
Molecular FormulaC18H18N8
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC NameN-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCC(NCc1nnnn1-c1ccccc1)c1cccc(-n2cncn2)c1
InChIInChI=1S/C18H18N8/c1-14(15-6-5-9-17(10-15)25-13-19-12-21-25)20-11-18-22-23-24-26(18)16-7-3-2-4-8-16/h2-10,12-14,20H,11H2,1H3
InChIKeyKYMYCMWKBYLEFO-UHFFFAOYSA-N
XLogP2.09
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine
CID 99851340
1-(4-methyl-1,2,4-triazol-3-yl)-N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
CID 62627609
1-(5-methyl-1,3-oxazol-2-yl)-N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
CID 103893693
N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide
CID 95971403
1-(5-methylfuran-2-yl)-N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
CID 60673289
1-(2,4-dichlorophenyl)-N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
CID 47010886
N-[(1-phenyltetrazol-5-yl)methyl]pentan-2-amine
CID 60672263
2-[(1-phenyltetrazol-5-yl)methylamino]propanoic acid
CID 43467064
1-N,1-N-diethyl-2-N-[(1-phenyltetrazol-5-yl)methyl]propane-1,2-diamine
CID 62627239
1-imidazol-1-yl-N-[(1-phenyltetrazol-5-yl)methyl]propan-2-amine
CID 62625643
N-(pyridin-2-ylmethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 43195693
N-methyl-1-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]tetrazol-5-amine
CID 9030453

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine (CID 84598718) is N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine is CC(NCc1nnnn1-c1ccccc1)c1cccc(-n2cncn2)c1.
What is the InChIKey of N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is KYMYCMWKBYLEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8/c1-14(15-6-5-9-17(10-15)25-13-19-12-21-25)20-11-18-22-23-24-26(18)16-7-3-2-4-8-16/h2-10,12-14,20H,11H2,1H3.
What are the key properties of N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine?
N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 346.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 84598718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).