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

C14H21N5O — CID 96995511

IUPAC1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-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)N[C@@H]1CC=CCC1
InChIInChI=1S/C14H21N5O/c1-10-15-13-12(8-5-9-19(13)18-10)17-14(20)16-11-6-3-2-4-7-11/h2-3,11-12H,4-9H2,1H3,(H2,16,17,20)/t11-,12-/m1/s1
InChIKeyLDDKZAUPZMDIDN-VXGBXAGGSA-N
MW275.36 g/mol
LogP1.83
Rot. Bonds2

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

1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (PubChem CID 96995511) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea.

Molecular Properties

Compound Name1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
PubChem CID96995511
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-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)N[C@@H]1CC=CCC1
InChIInChI=1S/C14H21N5O/c1-10-15-13-12(8-5-9-19(13)18-10)17-14(20)16-11-6-3-2-4-7-11/h2-3,11-12H,4-9H2,1H3,(H2,16,17,20)/t11-,12-/m1/s1
InChIKeyLDDKZAUPZMDIDN-VXGBXAGGSA-N
XLogP1.83
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The IUPAC name of 1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (CID 96995511) is 1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-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-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The canonical SMILES for 1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-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)N[C@@H]1CC=CCC1.
What is the InChIKey of 1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The InChIKey is LDDKZAUPZMDIDN-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H21N5O/c1-10-15-13-12(8-5-9-19(13)18-10)17-14(20)16-11-6-3-2-4-7-11/h2-3,11-12H,4-9H2,1H3,(H2,16,17,20)/t11-,12-/m1/s1.
What are the key properties of 1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea has a molecular weight of 275.36 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea is sourced from PubChem (CID 96995511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).