1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea

C13H16ClN5O — CID 139019629

IUPAC1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NCc1cn([C@H](C)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H16ClN5O/c1-9(10-3-5-11(14)6-4-10)19-8-12(17-18-19)7-16-13(20)15-2/h3-6,8-9H,7H2,1-2H3,(H2,15,16,20)/t9-/m1/s1
InChIKeyRDNMFBTYRGXPFW-SECBINFHSA-N
MW293.76 g/mol
LogP1.97
Rot. Bonds4

About 1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea

1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea (PubChem CID 139019629) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea
PubChem CID139019629
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NCc1cn([C@H](C)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H16ClN5O/c1-9(10-3-5-11(14)6-4-10)19-8-12(17-18-19)7-16-13(20)15-2/h3-6,8-9H,7H2,1-2H3,(H2,15,16,20)/t9-/m1/s1
InChIKeyRDNMFBTYRGXPFW-SECBINFHSA-N
XLogP1.97
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea (CID 139019629) is 1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea is CNC(=O)NCc1cn([C@H](C)c2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea?
The InChIKey is RDNMFBTYRGXPFW-SECBINFHSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-9(10-3-5-11(14)6-4-10)19-8-12(17-18-19)7-16-13(20)15-2/h3-6,8-9H,7H2,1-2H3,(H2,15,16,20)/t9-/m1/s1.
What are the key properties of 1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea?
1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea has a molecular weight of 293.76 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 139019629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).