1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

C17H29N5O2 — CID 71923177

IUPAC1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCc1nc2n(n1)CCCC2NC(=O)NCC1CCOC1C(C)(C)C
InChIInChI=1S/C17H29N5O2/c1-11-19-15-13(6-5-8-22(15)21-11)20-16(23)18-10-12-7-9-24-14(12)17(2,3)4/h12-14H,5-10H2,1-4H3,(H2,18,20,23)
InChIKeyBGSKPRIWYRORAL-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.17
Rot. Bonds3

About 1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea (PubChem CID 71923177) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea.

Molecular Properties

Compound Name1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
PubChem CID71923177
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCc1nc2n(n1)CCCC2NC(=O)NCC1CCOC1C(C)(C)C
InChIInChI=1S/C17H29N5O2/c1-11-19-15-13(6-5-8-22(15)21-11)20-16(23)18-10-12-7-9-24-14(12)17(2,3)4/h12-14H,5-10H2,1-4H3,(H2,18,20,23)
InChIKeyBGSKPRIWYRORAL-UHFFFAOYSA-N
XLogP2.17
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The IUPAC name of 1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea (CID 71923177) is 1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea.
What is the SMILES notation for 1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The canonical SMILES for 1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea is Cc1nc2n(n1)CCCC2NC(=O)NCC1CCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The InChIKey is BGSKPRIWYRORAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-11-19-15-13(6-5-8-22(15)21-11)20-16(23)18-10-12-7-9-24-14(12)17(2,3)4/h12-14H,5-10H2,1-4H3,(H2,18,20,23).
What are the key properties of 1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea has a molecular weight of 335.45 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxolan-3-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea is sourced from PubChem (CID 71923177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).