2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine

C9H7ClN8S — CID 62865986

IUPAC2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine
SMILESCc1nc(Sc2nc(Cl)nc(-n3cccn3)n2)n[nH]1
InChIInChI=1S/C9H7ClN8S/c1-5-12-9(17-16-5)19-8-14-6(10)13-7(15-8)18-4-2-3-11-18/h2-4H,1H3,(H,12,16,17)
InChIKeyMBOHTJAYXJFZQX-UHFFFAOYSA-N
MW294.73 g/mol
LogP1.29
Rot. Bonds3

About 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine

2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine (PubChem CID 62865986) has the molecular formula C9H7ClN8S and a molecular weight of 294.73 g/mol. Its IUPAC name is 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine
PubChem CID62865986
Molecular FormulaC9H7ClN8S
Molecular Weight294.73 g/mol
Exact Mass294.02
IUPAC Name2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine
SMILESCc1nc(Sc2nc(Cl)nc(-n3cccn3)n2)n[nH]1
InChIInChI=1S/C9H7ClN8S/c1-5-12-9(17-16-5)19-8-14-6(10)13-7(15-8)18-4-2-3-11-18/h2-4H,1H3,(H,12,16,17)
InChIKeyMBOHTJAYXJFZQX-UHFFFAOYSA-N
XLogP1.29
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine (CID 62865986) is 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine is Cc1nc(Sc2nc(Cl)nc(-n3cccn3)n2)n[nH]1.
What is the InChIKey of 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine?
The InChIKey is MBOHTJAYXJFZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN8S/c1-5-12-9(17-16-5)19-8-14-6(10)13-7(15-8)18-4-2-3-11-18/h2-4H,1H3,(H,12,16,17).
What are the key properties of 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine?
2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine has a molecular weight of 294.73 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrazol-1-yl-1,3,5-triazine is sourced from PubChem (CID 62865986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).