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

C18H29N5O — CID 97050961

IUPAC1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
SMILESCCc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H]1C[C@@H]1C1CCCCC1
InChIInChI=1S/C18H29N5O/c1-2-16-21-17-14(9-6-10-23(17)22-16)19-18(24)20-15-11-13(15)12-7-4-3-5-8-12/h12-15H,2-11H2,1H3,(H2,19,20,24)/t13-,14+,15+/m1/s1
InChIKeyGYESPOYMRVPPEE-ILXRZTDVSA-N
MW331.46 g/mol
LogP2.94
Rot. Bonds4

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

1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (PubChem CID 97050961) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
PubChem CID97050961
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
SMILESCCc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H]1C[C@@H]1C1CCCCC1
InChIInChI=1S/C18H29N5O/c1-2-16-21-17-14(9-6-10-23(17)22-16)19-18(24)20-15-11-13(15)12-7-4-3-5-8-12/h12-15H,2-11H2,1H3,(H2,19,20,24)/t13-,14+,15+/m1/s1
InChIKeyGYESPOYMRVPPEE-ILXRZTDVSA-N
XLogP2.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The IUPAC name of 1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (CID 97050961) is 1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea.
What is the SMILES notation for 1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The canonical SMILES for 1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea is CCc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H]1C[C@@H]1C1CCCCC1.
What is the InChIKey of 1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The InChIKey is GYESPOYMRVPPEE-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H29N5O/c1-2-16-21-17-14(9-6-10-23(17)22-16)19-18(24)20-15-11-13(15)12-7-4-3-5-8-12/h12-15H,2-11H2,1H3,(H2,19,20,24)/t13-,14+,15+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea has a molecular weight of 331.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-cyclohexylcyclopropyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea is sourced from PubChem (CID 97050961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).