3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine

C5H3ClN6S — CID 114999065

IUPAC3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine
SMILESClc1nncc(Sc2ncn[nH]2)n1
InChIInChI=1S/C5H3ClN6S/c6-4-10-3(1-8-11-4)13-5-7-2-9-12-5/h1-2H,(H,7,9,12)
InChIKeyRVQQMOAORYBACP-UHFFFAOYSA-N
MW214.64 g/mol
LogP0.79
Rot. Bonds2

About 3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine

3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine (PubChem CID 114999065) has the molecular formula C5H3ClN6S and a molecular weight of 214.64 g/mol. Its IUPAC name is 3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine.

Molecular Properties

Compound Name3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine
PubChem CID114999065
Molecular FormulaC5H3ClN6S
Molecular Weight214.64 g/mol
Exact Mass213.98
IUPAC Name3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine
SMILESClc1nncc(Sc2ncn[nH]2)n1
InChIInChI=1S/C5H3ClN6S/c6-4-10-3(1-8-11-4)13-5-7-2-9-12-5/h1-2H,(H,7,9,12)
InChIKeyRVQQMOAORYBACP-UHFFFAOYSA-N
XLogP0.79
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.64
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one
CID 115000993
2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine
CID 15141771
[6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-yl]methanamine
CID 130551424
5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
CID 80884924
N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine
CID 80885005
4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566720
5-(2-chloro-3-fluorophenyl)sulfanyl-1H-1,2,4-triazole
CID 141410483
2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine
CID 130536302
5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole
CID 170702799
2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine
CID 80963035
2-[(2-methylpropan-2-yl)oxy]-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridin-3-amine
CID 43262668
4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine
CID 62102349

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine?
The IUPAC name of 3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine (CID 114999065) is 3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine.
What is the SMILES notation for 3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine?
The canonical SMILES for 3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine is Clc1nncc(Sc2ncn[nH]2)n1.
What is the InChIKey of 3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine?
The InChIKey is RVQQMOAORYBACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN6S/c6-4-10-3(1-8-11-4)13-5-7-2-9-12-5/h1-2H,(H,7,9,12).
What are the key properties of 3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine?
3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine has a molecular weight of 214.64 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,2,4-triazine is sourced from PubChem (CID 114999065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).