(S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine

C11H14N4 — CID 94552562

IUPAC(S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine
SMILESCCn1cnnc1[C@@H](N)c1ccccc1
InChIInChI=1S/C11H14N4/c1-2-15-8-13-14-11(15)10(12)9-6-4-3-5-7-9/h3-8,10H,2,12H2,1H3/t10-/m0/s1
InChIKeyPGKKXMORKXVNHQ-JTQLQIEISA-N
MW202.26 g/mol
LogP1.35
Rot. Bonds3

About (S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine

(S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine (PubChem CID 94552562) has the molecular formula C11H14N4 and a molecular weight of 202.26 g/mol. Its IUPAC name is (S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine.

Molecular Properties

Compound Name(S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine
PubChem CID94552562
Molecular FormulaC11H14N4
Molecular Weight202.26 g/mol
Exact Mass202.12
IUPAC Name(S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine
SMILESCCn1cnnc1[C@@H](N)c1ccccc1
InChIInChI=1S/C11H14N4/c1-2-15-8-13-14-11(15)10(12)9-6-4-3-5-7-9/h3-8,10H,2,12H2,1H3/t10-/m0/s1
InChIKeyPGKKXMORKXVNHQ-JTQLQIEISA-N
XLogP1.35
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 61378978
4-ethyl-3-heptan-4-yl-1,2,4-triazole
CID 82995973
(1R)-1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine
CID 104910672
4-ethyl-3-pentan-2-yl-1,2,4-triazole
CID 115394788
(S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 104899172
2-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyethanamine
CID 106110826
4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole
CID 104523037
ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)propanoate
CID 79472412
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 119855008
1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-phenylpropan-1-amine
CID 114920922
4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole
CID 113301354
(1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine
CID 94554781

Frequently Asked Questions

What is the IUPAC name of (S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine?
The IUPAC name of (S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine (CID 94552562) is (S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine.
What is the SMILES notation for (S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine?
The canonical SMILES for (S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine is CCn1cnnc1[C@@H](N)c1ccccc1.
What is the InChIKey of (S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine?
The InChIKey is PGKKXMORKXVNHQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N4/c1-2-15-8-13-14-11(15)10(12)9-6-4-3-5-7-9/h3-8,10H,2,12H2,1H3/t10-/m0/s1.
What are the key properties of (S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine?
(S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine has a molecular weight of 202.26 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine is sourced from PubChem (CID 94552562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).