(1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine

C18H18N8 — CID 99851340

IUPAC(1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine
SMILESC[C@@H](NCc1nnnn1-c1ccccc1)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C18H18N8/c1-14(15-7-9-16(10-8-15)25-12-11-20-23-25)19-13-18-21-22-24-26(18)17-5-3-2-4-6-17/h2-12,14,19H,13H2,1H3/t14-/m1/s1
InChIKeyWVCAEDIUUSRPOA-CQSZACIVSA-N
MW346.40 g/mol
LogP2.09
Rot. Bonds6

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

(1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine (PubChem CID 99851340) has the molecular formula C18H18N8 and a molecular weight of 346.40 g/mol. Its IUPAC name is (1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine
PubChem CID99851340
Molecular FormulaC18H18N8
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name(1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine
SMILESC[C@@H](NCc1nnnn1-c1ccccc1)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C18H18N8/c1-14(15-7-9-16(10-8-15)25-12-11-20-23-25)19-13-18-21-22-24-26(18)17-5-3-2-4-6-17/h2-12,14,19H,13H2,1H3/t14-/m1/s1
InChIKeyWVCAEDIUUSRPOA-CQSZACIVSA-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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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine (CID 99851340) is (1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine is C[C@@H](NCc1nnnn1-c1ccccc1)c1ccc(-n2ccnn2)cc1.
What is the InChIKey of (1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine?
The InChIKey is WVCAEDIUUSRPOA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N8/c1-14(15-7-9-16(10-8-15)25-12-11-20-23-25)19-13-18-21-22-24-26(18)17-5-3-2-4-6-17/h2-12,14,19H,13H2,1H3/t14-/m1/s1.
What are the key properties of (1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine?
(1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[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 (1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 99851340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).