1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea

C13H18N6O — CID 64523966

IUPAC1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCNC(C)c1cccc(NC(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C13H18N6O/c1-9(14-2)10-4-3-5-11(6-10)18-13(20)15-7-12-16-8-17-19-12/h3-6,8-9,14H,7H2,1-2H3,(H2,15,18,20)(H,16,17,19)
InChIKeyYVZYGEBGCXOUKQ-UHFFFAOYSA-N
MW274.33 g/mol
LogP1.41
Rot. Bonds5

About 1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea

1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 64523966) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID64523966
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCNC(C)c1cccc(NC(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C13H18N6O/c1-9(14-2)10-4-3-5-11(6-10)18-13(20)15-7-12-16-8-17-19-12/h3-6,8-9,14H,7H2,1-2H3,(H2,15,18,20)(H,16,17,19)
InChIKeyYVZYGEBGCXOUKQ-UHFFFAOYSA-N
XLogP1.41
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64524162
1-[3-[1-(methylamino)ethyl]phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 106283450
N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide
CID 54884735
1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 61345461
1-[3-[1-(methylamino)ethyl]phenyl]-3-[(1-methylimidazol-2-yl)methyl]urea
CID 63295845
1-[3-[1-(methylamino)ethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62103619
1-[3-[1-(methylamino)ethyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 61340343
1-[3-[1-(methylamino)ethyl]phenyl]-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea
CID 106383259
1-[3-[1-(ethylamino)ethyl]phenyl]-3-(1H-imidazol-2-ylmethyl)urea
CID 64524358
1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64529601
N-[3-[1-(methylamino)ethyl]phenyl]acetamide
CID 43200396
1-butan-2-yl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 61341261

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 64523966) is 1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea is CNC(C)c1cccc(NC(=O)NCc2ncn[nH]2)c1.
What is the InChIKey of 1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is YVZYGEBGCXOUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-9(14-2)10-4-3-5-11(6-10)18-13(20)15-7-12-16-8-17-19-12/h3-6,8-9,14H,7H2,1-2H3,(H2,15,18,20)(H,16,17,19).
What are the key properties of 1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 274.33 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 64523966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).