5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine

C11H15N5 — CID 104899191

IUPAC5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc([C@@H](N)c2ccccc2)n1C
InChIInChI=1S/C11H15N5/c1-13-11-15-14-10(16(11)2)9(12)8-6-4-3-5-7-8/h3-7,9H,12H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyQSOJYCHZTWDVLF-VIFPVBQESA-N
MW217.28 g/mol
LogP0.90
Rot. Bonds3

About 5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine

5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine (PubChem CID 104899191) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is 5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine
PubChem CID104899191
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC Name5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc([C@@H](N)c2ccccc2)n1C
InChIInChI=1S/C11H15N5/c1-13-11-15-14-10(16(11)2)9(12)8-6-4-3-5-7-8/h3-7,9H,12H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyQSOJYCHZTWDVLF-VIFPVBQESA-N
XLogP0.90
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(R)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine
CID 104899192
5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine
CID 104902560
(S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 104899172
5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112597183
(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 61378978
5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112597195
(S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 94552562
5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112597117
diphenylmethanamine;methanethiol
CID 143873840
(3-methylimidazo[4,5-c]pyridin-2-yl)-phenylmethanamine
CID 114793414
(R)-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 104899179
(5-chloro-1-methylbenzimidazol-2-yl)-phenylmethanamine
CID 54920059

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine (CID 104899191) is 5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine is CNc1nnc([C@@H](N)c2ccccc2)n1C.
What is the InChIKey of 5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is QSOJYCHZTWDVLF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N5/c1-13-11-15-14-10(16(11)2)9(12)8-6-4-3-5-7-8/h3-7,9H,12H2,1-2H3,(H,13,15)/t9-/m0/s1.
What are the key properties of 5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine?
5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 217.28 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 104899191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).