3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine

C6H12N4S — CID 29179072

IUPAC3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine
SMILESCc1nnc(SC(C)C)n1N
InChIInChI=1S/C6H12N4S/c1-4(2)11-6-9-8-5(3)10(6)7/h4H,7H2,1-3H3
InChIKeyOVVPPNILSAKXAR-UHFFFAOYSA-N
MW172.26 g/mol
LogP0.80
Rot. Bonds2

About 3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine

3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine (PubChem CID 29179072) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine
PubChem CID29179072
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine
SMILESCc1nnc(SC(C)C)n1N
InChIInChI=1S/C6H12N4S/c1-4(2)11-6-9-8-5(3)10(6)7/h4H,7H2,1-3H3
InChIKeyOVVPPNILSAKXAR-UHFFFAOYSA-N
XLogP0.80
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-pentan-2-ylsulfanyl-1,2,4-triazol-4-amine
CID 71863483
3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 951766
4-cyclopropyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 130719695
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743263
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 7743440
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743579
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide
CID 9272970
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7746327
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyanophenyl)propanamide
CID 7845231
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7845228
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7845230
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4821883

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine (CID 29179072) is 3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine is Cc1nnc(SC(C)C)n1N.
What is the InChIKey of 3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine?
The InChIKey is OVVPPNILSAKXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-4(2)11-6-9-8-5(3)10(6)7/h4H,7H2,1-3H3.
What are the key properties of 3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine?
3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine has a molecular weight of 172.26 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 29179072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).