4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine

C11H13N7S — CID 141214138

IUPAC4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine
SMILESCCSc1cc(N2CC(n3ccnn3)=CN2)ncn1
InChIInChI=1S/C11H13N7S/c1-2-19-11-5-10(12-8-13-11)18-7-9(6-15-18)17-4-3-14-16-17/h3-6,8,15H,2,7H2,1H3
InChIKeyMCAZNXGJCXQYQI-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.00
Rot. Bonds4

About 4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine

4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine (PubChem CID 141214138) has the molecular formula C11H13N7S and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine.

Molecular Properties

Compound Name4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine
PubChem CID141214138
Molecular FormulaC11H13N7S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine
SMILESCCSc1cc(N2CC(n3ccnn3)=CN2)ncn1
InChIInChI=1S/C11H13N7S/c1-2-19-11-5-10(12-8-13-11)18-7-9(6-15-18)17-4-3-14-16-17/h3-6,8,15H,2,7H2,1H3
InChIKeyMCAZNXGJCXQYQI-UHFFFAOYSA-N
XLogP1.00
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine?
The IUPAC name of 4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine (CID 141214138) is 4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine.
What is the SMILES notation for 4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine?
The canonical SMILES for 4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine is CCSc1cc(N2CC(n3ccnn3)=CN2)ncn1.
What is the InChIKey of 4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine?
The InChIKey is MCAZNXGJCXQYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7S/c1-2-19-11-5-10(12-8-13-11)18-7-9(6-15-18)17-4-3-14-16-17/h3-6,8,15H,2,7H2,1H3.
What are the key properties of 4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine?
4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine has a molecular weight of 275.34 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine is sourced from PubChem (CID 141214138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).