3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine

C12H17N5 — CID 72715650

IUPAC3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)c1cccc(Nc2n[nH]c(N)n2)c1
InChIInChI=1S/C12H17N5/c1-12(2,3)8-5-4-6-9(7-8)14-11-15-10(13)16-17-11/h4-7H,1-3H3,(H4,13,14,15,16,17)
InChIKeyOOVARUNYUYFQTO-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.43
Rot. Bonds2

About 3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 72715650) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID72715650
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)c1cccc(Nc2n[nH]c(N)n2)c1
InChIInChI=1S/C12H17N5/c1-12(2,3)8-5-4-6-9(7-8)14-11-15-10(13)16-17-11/h4-7H,1-3H3,(H4,13,14,15,16,17)
InChIKeyOOVARUNYUYFQTO-UHFFFAOYSA-N
XLogP2.43
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 72715731
3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 129131941
3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 22344680
3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 129132072
3-N-(4-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 66490179
3-N-(2-methyl-2-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine
CID 66275612
3-tert-butyl-N-phenylaniline
CID 19803090
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 72714706
3-N-(4-methyl-3-nitrosophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 129131953
N-(3-tert-butylphenyl)-1H-1,2,4-triazol-5-amine
CID 129131969
3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 129015982
4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile
CID 72714702

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine (CID 72715650) is 3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine is CC(C)(C)c1cccc(Nc2n[nH]c(N)n2)c1.
What is the InChIKey of 3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is OOVARUNYUYFQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-12(2,3)8-5-4-6-9(7-8)14-11-15-10(13)16-17-11/h4-7H,1-3H3,(H4,13,14,15,16,17).
What are the key properties of 3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 231.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 72715650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).