1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea

C16H21N5O2 — CID 97055329

IUPAC1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccccc2)nn1)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H21N5O2/c22-15-9-5-4-8-14(15)18-16(23)17-10-12-11-21(20-19-12)13-6-2-1-3-7-13/h1-3,6-7,11,14-15,22H,4-5,8-10H2,(H2,17,18,23)/t14-,15-/m0/s1
InChIKeyAQIJALHRDWULMA-GJZGRUSLSA-N
MW315.38 g/mol
LogP1.37
Rot. Bonds4

About 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea

1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea (PubChem CID 97055329) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
PubChem CID97055329
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccccc2)nn1)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H21N5O2/c22-15-9-5-4-8-14(15)18-16(23)17-10-12-11-21(20-19-12)13-6-2-1-3-7-13/h1-3,6-7,11,14-15,22H,4-5,8-10H2,(H2,17,18,23)/t14-,15-/m0/s1
InChIKeyAQIJALHRDWULMA-GJZGRUSLSA-N
XLogP1.37
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea?
The IUPAC name of 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea (CID 97055329) is 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea is O=C(NCc1cn(-c2ccccc2)nn1)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea?
The InChIKey is AQIJALHRDWULMA-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21N5O2/c22-15-9-5-4-8-14(15)18-16(23)17-10-12-11-21(20-19-12)13-6-2-1-3-7-13/h1-3,6-7,11,14-15,22H,4-5,8-10H2,(H2,17,18,23)/t14-,15-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea?
1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea has a molecular weight of 315.38 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea is sourced from PubChem (CID 97055329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).