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

C12H17N5 — CID 104902560

IUPAC5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc([C@@H](N)Cc2ccccc2)n1C
InChIInChI=1S/C12H17N5/c1-14-12-16-15-11(17(12)2)10(13)8-9-6-4-3-5-7-9/h3-7,10H,8,13H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyMCZOTZWEKRTLPE-JTQLQIEISA-N
MW231.30 g/mol
LogP1.10
Rot. Bonds4

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

5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine (PubChem CID 104902560) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine
PubChem CID104902560
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc([C@@H](N)Cc2ccccc2)n1C
InChIInChI=1S/C12H17N5/c1-14-12-16-15-11(17(12)2)10(13)8-9-6-4-3-5-7-9/h3-7,10H,8,13H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyMCZOTZWEKRTLPE-JTQLQIEISA-N
XLogP1.10
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(S)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine
CID 104899191
5-[(R)-amino(phenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine
CID 104899192
5-(1-aminopropyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112597041
1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethanamine
CID 61378390
5-[(1S)-1-amino-2-phenylethyl]-1-methyl-1,2,4-triazol-3-amine
CID 84682985
(1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine
CID 23932460
(1R)-1-(1-methyl-1,2,4-triazol-3-yl)-2-phenylethanamine
CID 97288693
1-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-2-phenylethanamine
CID 62733943
4-[(2R)-2-amino-2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]phenol
CID 104905997
(1S)-2-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 167802845
5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112597117
2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 23823415

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine (CID 104902560) is 5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine is CNc1nnc([C@@H](N)Cc2ccccc2)n1C.
What is the InChIKey of 5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is MCZOTZWEKRTLPE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N5/c1-14-12-16-15-11(17(12)2)10(13)8-9-6-4-3-5-7-9/h3-7,10H,8,13H2,1-2H3,(H,14,16)/t10-/m0/s1.
What are the key properties of 5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine?
5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 231.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-amino-2-phenylethyl]-N,4-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 104902560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).