1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea

C17H24N6O2 — CID 154754194

IUPAC1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea
SMILESCC(C)(O)c1cn([C@@H]2CCCC[C@@H]2NC(=O)Nc2cccnc2)nn1
InChIInChI=1S/C17H24N6O2/c1-17(2,25)15-11-23(22-21-15)14-8-4-3-7-13(14)20-16(24)19-12-6-5-9-18-10-12/h5-6,9-11,13-14,25H,3-4,7-8H2,1-2H3,(H2,19,20,24)/t13-,14+/m0/s1
InChIKeyBSRATEBDILDQND-UONOGXRCSA-N
MW344.42 g/mol
LogP2.21
Rot. Bonds4

About 1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea

1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea (PubChem CID 154754194) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea
PubChem CID154754194
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea
SMILESCC(C)(O)c1cn([C@@H]2CCCC[C@@H]2NC(=O)Nc2cccnc2)nn1
InChIInChI=1S/C17H24N6O2/c1-17(2,25)15-11-23(22-21-15)14-8-4-3-7-13(14)20-16(24)19-12-6-5-9-18-10-12/h5-6,9-11,13-14,25H,3-4,7-8H2,1-2H3,(H2,19,20,24)/t13-,14+/m0/s1
InChIKeyBSRATEBDILDQND-UONOGXRCSA-N
XLogP2.21
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea (CID 154754194) is 1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea is CC(C)(O)c1cn([C@@H]2CCCC[C@@H]2NC(=O)Nc2cccnc2)nn1.
What is the InChIKey of 1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea?
The InChIKey is BSRATEBDILDQND-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-17(2,25)15-11-23(22-21-15)14-8-4-3-7-13(14)20-16(24)19-12-6-5-9-18-10-12/h5-6,9-11,13-14,25H,3-4,7-8H2,1-2H3,(H2,19,20,24)/t13-,14+/m0/s1.
What are the key properties of 1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea?
1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea has a molecular weight of 344.42 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]cyclohexyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 154754194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).