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

C18H20N4 — CID 97434850

IUPAC(1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine
SMILESC[C@@H](c1ccc(-c2cccc(-n3cnnc3)c2)cc1)N(C)C
InChIInChI=1S/C18H20N4/c1-14(21(2)3)15-7-9-16(10-8-15)17-5-4-6-18(11-17)22-12-19-20-13-22/h4-14H,1-3H3/t14-/m0/s1
InChIKeyPGVDAIGQNZEBDL-AWEZNQCLSA-N
MW292.39 g/mol
LogP3.56
Rot. Bonds4

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

(1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine (PubChem CID 97434850) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is (1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine
PubChem CID97434850
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name(1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine
SMILESC[C@@H](c1ccc(-c2cccc(-n3cnnc3)c2)cc1)N(C)C
InChIInChI=1S/C18H20N4/c1-14(21(2)3)15-7-9-16(10-8-15)17-5-4-6-18(11-17)22-12-19-20-13-22/h4-14H,1-3H3/t14-/m0/s1
InChIKeyPGVDAIGQNZEBDL-AWEZNQCLSA-N
XLogP3.56
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine?
The IUPAC name of (1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine (CID 97434850) is (1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine.
What is the SMILES notation for (1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine?
The canonical SMILES for (1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine is C[C@@H](c1ccc(-c2cccc(-n3cnnc3)c2)cc1)N(C)C.
What is the InChIKey of (1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine?
The InChIKey is PGVDAIGQNZEBDL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4/c1-14(21(2)3)15-7-9-16(10-8-15)17-5-4-6-18(11-17)22-12-19-20-13-22/h4-14H,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine?
(1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine has a molecular weight of 292.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dimethyl-1-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]ethanamine is sourced from PubChem (CID 97434850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).