(R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine

C13H18N4 — CID 97287252

IUPAC(R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine
SMILESCC(C)(C)c1n[nH]c([C@H](N)c2ccccc2)n1
InChIInChI=1S/C13H18N4/c1-13(2,3)12-15-11(16-17-12)10(14)9-7-5-4-6-8-9/h4-8,10H,14H2,1-3H3,(H,15,16,17)/t10-/m1/s1
InChIKeyGKJPWHHNBMDOLA-SNVBAGLBSA-N
MW230.31 g/mol
LogP2.15
Rot. Bonds2

About (R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine

(R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine (PubChem CID 97287252) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is (R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine.

Molecular Properties

Compound Name(R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine
PubChem CID97287252
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name(R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine
SMILESCC(C)(C)c1n[nH]c([C@H](N)c2ccccc2)n1
InChIInChI=1S/C13H18N4/c1-13(2,3)12-15-11(16-17-12)10(14)9-7-5-4-6-8-9/h4-8,10H,14H2,1-3H3,(H,15,16,17)/t10-/m1/s1
InChIKeyGKJPWHHNBMDOLA-SNVBAGLBSA-N
XLogP2.15
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine
CID 97288354
(R)-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
CID 97287235
(R)-(4-fluorophenyl)-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287100
5-benzyl-3-tert-butyl-1H-1,2,4-triazole
CID 163550877
(S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine
CID 97287391
diphenylmethanamine;methanethiol
CID 143873840
(S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287717
1-[3-[2-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazol-5-yl]ethanamine
CID 64768385
(4-fluorophenyl)-phenylmethanamine
CID 11183272
(R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287501
(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
CID 97287274
(5-ethyl-4-phenyl-1H-imidazol-2-yl)-phenylmethanamine
CID 43651569

Frequently Asked Questions

What is the IUPAC name of (R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine?
The IUPAC name of (R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine (CID 97287252) is (R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine.
What is the SMILES notation for (R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine?
The canonical SMILES for (R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine is CC(C)(C)c1n[nH]c([C@H](N)c2ccccc2)n1.
What is the InChIKey of (R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine?
The InChIKey is GKJPWHHNBMDOLA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N4/c1-13(2,3)12-15-11(16-17-12)10(14)9-7-5-4-6-8-9/h4-8,10H,14H2,1-3H3,(H,15,16,17)/t10-/m1/s1.
What are the key properties of (R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine?
(R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine has a molecular weight of 230.31 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine is sourced from PubChem (CID 97287252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).