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

C9H11ClN6O2S — CID 62882719

IUPAC3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C9H11ClN6O2S/c1-4(2)16-8(17)14-15-9(16)19-7-12-5(10)11-6(13-7)18-3/h4H,1-3H3,(H,14,17)
InChIKeyQBGJBUSNAHGNCS-UHFFFAOYSA-N
MW302.75 g/mol
LogP1.15
Rot. Bonds4

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

3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62882719) has the molecular formula C9H11ClN6O2S and a molecular weight of 302.75 g/mol. Its IUPAC name is 3-[(4-chloro-6-methoxy-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-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62882719
Molecular FormulaC9H11ClN6O2S
Molecular Weight302.75 g/mol
Exact Mass302.04
IUPAC Name3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C9H11ClN6O2S/c1-4(2)16-8(17)14-15-9(16)19-7-12-5(10)11-6(13-7)18-3/h4H,1-3H3,(H,14,17)
InChIKeyQBGJBUSNAHGNCS-UHFFFAOYSA-N
XLogP1.15
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-methoxy-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-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62882719) is 3-[(4-chloro-6-methoxy-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-methoxy-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-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is COc1nc(Cl)nc(Sc2n[nH]c(=O)n2C(C)C)n1.
What is the InChIKey of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is QBGJBUSNAHGNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN6O2S/c1-4(2)16-8(17)14-15-9(16)19-7-12-5(10)11-6(13-7)18-3/h4H,1-3H3,(H,14,17).
What are the key properties of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 302.75 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).