1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea

C13H16N6O2S — CID 127443378

IUPAC1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea
SMILESO=C(NCc1nncn1C1CC1)Nc1nc2c(s1)COCC2
InChIInChI=1S/C13H16N6O2S/c20-12(14-5-11-18-15-7-19(11)8-1-2-8)17-13-16-9-3-4-21-6-10(9)22-13/h7-8H,1-6H2,(H2,14,16,17,20)
InChIKeyKWPNEBXSRICLQK-UHFFFAOYSA-N
MW320.38 g/mol
LogP1.46
Rot. Bonds4

About 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea

1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea (PubChem CID 127443378) has the molecular formula C13H16N6O2S and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea
PubChem CID127443378
Molecular FormulaC13H16N6O2S
Molecular Weight320.38 g/mol
Exact Mass320.11
IUPAC Name1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea
SMILESO=C(NCc1nncn1C1CC1)Nc1nc2c(s1)COCC2
InChIInChI=1S/C13H16N6O2S/c20-12(14-5-11-18-15-7-19(11)8-1-2-8)17-13-16-9-3-4-21-6-10(9)22-13/h7-8H,1-6H2,(H2,14,16,17,20)
InChIKeyKWPNEBXSRICLQK-UHFFFAOYSA-N
XLogP1.46
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea?
The IUPAC name of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea (CID 127443378) is 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea.
What is the SMILES notation for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea?
The canonical SMILES for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea is O=C(NCc1nncn1C1CC1)Nc1nc2c(s1)COCC2.
What is the InChIKey of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea?
The InChIKey is KWPNEBXSRICLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2S/c20-12(14-5-11-18-15-7-19(11)8-1-2-8)17-13-16-9-3-4-21-6-10(9)22-13/h7-8H,1-6H2,(H2,14,16,17,20).
What are the key properties of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea?
1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea has a molecular weight of 320.38 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)urea is sourced from PubChem (CID 127443378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).