3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C9H12ClN7OS — CID 80891698

IUPAC3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCNc1nc(Cl)nc(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C9H12ClN7OS/c1-4(2)17-8(18)15-16-9(17)19-7-13-5(10)12-6(11-3)14-7/h4H,1-3H3,(H,15,18)(H,11,12,13,14)
InChIKeyHXQMDKFEYJQDFB-UHFFFAOYSA-N
MW301.76 g/mol
LogP1.18
Rot. Bonds4

About 3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 80891698) has the molecular formula C9H12ClN7OS and a molecular weight of 301.76 g/mol. Its IUPAC name is 3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID80891698
Molecular FormulaC9H12ClN7OS
Molecular Weight301.76 g/mol
Exact Mass301.05
IUPAC Name3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCNc1nc(Cl)nc(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C9H12ClN7OS/c1-4(2)17-8(18)15-16-9(17)19-7-13-5(10)12-6(11-3)14-7/h4H,1-3H3,(H,15,18)(H,11,12,13,14)
InChIKeyHXQMDKFEYJQDFB-UHFFFAOYSA-N
XLogP1.18
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80928785
3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 114788345
4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752353
3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80963523
3-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80735091
3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80892466
2-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62883315
4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one
CID 80882363
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 114235169
3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 115417363
3-(6-hydrazinylpyrazin-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80929311
3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64632154

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 80891698) is 3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CNc1nc(Cl)nc(Sc2n[nH]c(=O)n2C(C)C)n1.
What is the InChIKey of 3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is HXQMDKFEYJQDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN7OS/c1-4(2)17-8(18)15-16-9(17)19-7-13-5(10)12-6(11-3)14-7/h4H,1-3H3,(H,15,18)(H,11,12,13,14).
What are the key properties of 3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 301.76 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80891698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).