4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate

C12H22N4O2 — CID 129106620

IUPAC4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC(C)CC(C)c1ncn(C)n1
InChIInChI=1S/C12H22N4O2/c1-8(2)14-12(17)18-10(4)6-9(3)11-13-7-16(5)15-11/h7-10H,6H2,1-5H3,(H,14,17)
InChIKeyPIVVHCDIRBALAW-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.83
Rot. Bonds5

About 4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate

4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate (PubChem CID 129106620) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate
PubChem CID129106620
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC(C)CC(C)c1ncn(C)n1
InChIInChI=1S/C12H22N4O2/c1-8(2)14-12(17)18-10(4)6-9(3)11-13-7-16(5)15-11/h7-10H,6H2,1-5H3,(H,14,17)
InChIKeyPIVVHCDIRBALAW-UHFFFAOYSA-N
XLogP1.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate?
The IUPAC name of 4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate (CID 129106620) is 4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate.
What is the SMILES notation for 4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate?
The canonical SMILES for 4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate is CC(C)NC(=O)OC(C)CC(C)c1ncn(C)n1.
What is the InChIKey of 4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate?
The InChIKey is PIVVHCDIRBALAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-8(2)14-12(17)18-10(4)6-9(3)11-13-7-16(5)15-11/h7-10H,6H2,1-5H3,(H,14,17).
What are the key properties of 4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate?
4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate has a molecular weight of 254.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-1,2,4-triazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate is sourced from PubChem (CID 129106620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).