3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione

C9H12N6S — CID 62117372

IUPAC3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCn1cnnc1Cn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C9H12N6S/c1-14-5-10-11-7(14)4-15-8(6-2-3-6)12-13-9(15)16/h5-6H,2-4H2,1H3,(H,13,16)
InChIKeyYRWJQQURRPOJLB-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.99
Rot. Bonds3

About 3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 62117372) has the molecular formula C9H12N6S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID62117372
Molecular FormulaC9H12N6S
Molecular Weight236.30 g/mol
Exact Mass236.08
IUPAC Name3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCn1cnnc1Cn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C9H12N6S/c1-14-5-10-11-7(14)4-15-8(6-2-3-6)12-13-9(15)16/h5-6H,2-4H2,1H3,(H,13,16)
InChIKeyYRWJQQURRPOJLB-UHFFFAOYSA-N
XLogP0.99
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 62117372) is 3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is Cn1cnnc1Cn1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YRWJQQURRPOJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6S/c1-14-5-10-11-7(14)4-15-8(6-2-3-6)12-13-9(15)16/h5-6H,2-4H2,1H3,(H,13,16).
What are the key properties of 3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 236.30 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62117372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).