1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea

C16H21N5O2 — CID 95571029

IUPAC1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
SMILESCc1nc(-c2cccc(NC(=O)N[C@H](C)[C@H]3CCCO3)c2)n[nH]1
InChIInChI=1S/C16H21N5O2/c1-10(14-7-4-8-23-14)17-16(22)19-13-6-3-5-12(9-13)15-18-11(2)20-21-15/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H2,17,19,22)(H,18,20,21)/t10-,14-/m1/s1
InChIKeyZRMRESKEWUPKPA-QMTHXVAHSA-N
MW315.38 g/mol
LogP2.47
Rot. Bonds4

About 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea

1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea (PubChem CID 95571029) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
PubChem CID95571029
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
SMILESCc1nc(-c2cccc(NC(=O)N[C@H](C)[C@H]3CCCO3)c2)n[nH]1
InChIInChI=1S/C16H21N5O2/c1-10(14-7-4-8-23-14)17-16(22)19-13-6-3-5-12(9-13)15-18-11(2)20-21-15/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H2,17,19,22)(H,18,20,21)/t10-,14-/m1/s1
InChIKeyZRMRESKEWUPKPA-QMTHXVAHSA-N
XLogP2.47
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-acetylphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 3246785
3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61193817
1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 51983154
1-(1-hydroxy-4-methylpentan-3-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 111474600
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]urea
CID 97453495
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(oxan-3-yl)acetamide
CID 131932133
2-(cyclopropylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928278
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(propan-2-ylamino)propanamide
CID 60928392
2-acetamido-3-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 131899761
1-(4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6468062
2-amino-3-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride
CID 119298771
4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198516

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea?
The IUPAC name of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea (CID 95571029) is 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea.
What is the SMILES notation for 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea?
The canonical SMILES for 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea is Cc1nc(-c2cccc(NC(=O)N[C@H](C)[C@H]3CCCO3)c2)n[nH]1.
What is the InChIKey of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea?
The InChIKey is ZRMRESKEWUPKPA-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-10(14-7-4-8-23-14)17-16(22)19-13-6-3-5-12(9-13)15-18-11(2)20-21-15/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H2,17,19,22)(H,18,20,21)/t10-,14-/m1/s1.
What are the key properties of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea?
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea has a molecular weight of 315.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea is sourced from PubChem (CID 95571029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).