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

C17H29N5O2 — CID 97074625

IUPAC1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
SMILESCc1nc2n(n1)CCC[C@@H]2NC(=O)NC[C@H]1CCO[C@@H]1C(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)/t12-,13+,14+/m1/s1
InChIKeyBGSKPRIWYRORAL-RDBSUJKOSA-N
MW335.45 g/mol
LogP2.17
Rot. Bonds3

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

1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (PubChem CID 97074625) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea.

Molecular Properties

Compound Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
PubChem CID97074625
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
SMILESCc1nc2n(n1)CCC[C@@H]2NC(=O)NC[C@H]1CCO[C@@H]1C(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)/t12-,13+,14+/m1/s1
InChIKeyBGSKPRIWYRORAL-RDBSUJKOSA-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

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

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Related Compounds

N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 75516194
8-Methyl-3-(2,4,5-trimethyloxolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 65159846
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
1-(3-Ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
CID 71923758
1-[3-(Cyclopropylmethoxy)propyl]-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 71972053
4-[1-cyclohexyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]imidazolidin-2-one
CID 74237805
1-(2-Pentan-3-yloxan-4-yl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 75499239
N-(2,2-diethyl-3-methoxycyclobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 75516192
N-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 75516212
1-(2-Propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-(2,2,5,5-tetramethyloxolan-3-yl)urea
CID 75517877
1-(4-Methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 75522407
1-(2-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea
CID 84586058

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (CID 97074625) is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-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-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The canonical SMILES for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea is Cc1nc2n(n1)CCC[C@@H]2NC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C.
What is the InChIKey of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The InChIKey is BGSKPRIWYRORAL-RDBSUJKOSA-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)/t12-,13+,14+/m1/s1.
What are the key properties of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-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-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea is sourced from PubChem (CID 97074625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).