(1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine

C15H20N8 — CID 97323146

IUPAC(1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
SMILESCCc1nncn1CCN[C@@H](C)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C15H20N8/c1-3-15-19-17-10-22(15)9-8-16-12(2)13-4-6-14(7-5-13)23-11-18-20-21-23/h4-7,10-12,16H,3,8-9H2,1-2H3/t12-/m0/s1
InChIKeyDOAOBFPZIXZRAS-LBPRGKRZSA-N
MW312.38 g/mol
LogP1.17
Rot. Bonds7

About (1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine

(1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine (PubChem CID 97323146) has the molecular formula C15H20N8 and a molecular weight of 312.38 g/mol. Its IUPAC name is (1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
PubChem CID97323146
Molecular FormulaC15H20N8
Molecular Weight312.38 g/mol
Exact Mass312.18
IUPAC Name(1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
SMILESCCc1nncn1CCN[C@@H](C)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C15H20N8/c1-3-15-19-17-10-22(15)9-8-16-12(2)13-4-6-14(7-5-13)23-11-18-20-21-23/h4-7,10-12,16H,3,8-9H2,1-2H3/t12-/m0/s1
InChIKeyDOAOBFPZIXZRAS-LBPRGKRZSA-N
XLogP1.17
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine (CID 97323146) is (1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine is CCc1nncn1CCN[C@@H](C)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of (1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
The InChIKey is DOAOBFPZIXZRAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N8/c1-3-15-19-17-10-22(15)9-8-16-12(2)13-4-6-14(7-5-13)23-11-18-20-21-23/h4-7,10-12,16H,3,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
(1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine has a molecular weight of 312.38 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 97323146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).