phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate

C14H13N5O2S — CID 110401408

IUPACphenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
SMILESO=C(NCc1nn2c(C3CC3)nnc2s1)Oc1ccccc1
InChIInChI=1S/C14H13N5O2S/c20-14(21-10-4-2-1-3-5-10)15-8-11-18-19-12(9-6-7-9)16-17-13(19)22-11/h1-5,9H,6-8H2,(H,15,20)
InChIKeyRBVLGYHLFPWKNN-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.35
Rot. Bonds4

About phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate

phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate (PubChem CID 110401408) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate.

Molecular Properties

Compound Namephenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
PubChem CID110401408
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Namephenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
SMILESO=C(NCc1nn2c(C3CC3)nnc2s1)Oc1ccccc1
InChIInChI=1S/C14H13N5O2S/c20-14(21-10-4-2-1-3-5-10)15-8-11-18-19-12(9-6-7-9)16-17-13(19)22-11/h1-5,9H,6-8H2,(H,15,20)
InChIKeyRBVLGYHLFPWKNN-UHFFFAOYSA-N
XLogP2.35
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate?
The IUPAC name of phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate (CID 110401408) is phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate.
What is the SMILES notation for phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate?
The canonical SMILES for phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate is O=C(NCc1nn2c(C3CC3)nnc2s1)Oc1ccccc1.
What is the InChIKey of phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate?
The InChIKey is RBVLGYHLFPWKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c20-14(21-10-4-2-1-3-5-10)15-8-11-18-19-12(9-6-7-9)16-17-13(19)22-11/h1-5,9H,6-8H2,(H,15,20).
What are the key properties of phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate?
phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate has a molecular weight of 315.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate is sourced from PubChem (CID 110401408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).