1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C13H18N6O — CID 62118708

IUPAC1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(CN)cc1)c1nncn1C
InChIInChI=1S/C13H18N6O/c1-9(12-18-15-8-19(12)2)16-13(20)17-11-5-3-10(7-14)4-6-11/h3-6,8-9H,7,14H2,1-2H3,(H2,16,17,20)
InChIKeyKHFZYYZKXJZTKJ-UHFFFAOYSA-N
MW274.33 g/mol
LogP1.16
Rot. Bonds4

About 1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 62118708) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID62118708
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(CN)cc1)c1nncn1C
InChIInChI=1S/C13H18N6O/c1-9(12-18-15-8-19(12)2)16-13(20)17-11-5-3-10(7-14)4-6-11/h3-6,8-9H,7,14H2,1-2H3,(H2,16,17,20)
InChIKeyKHFZYYZKXJZTKJ-UHFFFAOYSA-N
XLogP1.16
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(diethylamino)-3-pyridinyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119947
1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
CID 62117160
4-(aminomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 62116978
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174
1-(2-methylpropoxy)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 99640495
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810
1-[4-(aminomethyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 61499885
2-(aminomethyl)-3-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 55038246
4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 102851127
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 115459139
1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95192101
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 60837807

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 62118708) is 1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)Nc1ccc(CN)cc1)c1nncn1C.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is KHFZYYZKXJZTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-9(12-18-15-8-19(12)2)16-13(20)17-11-5-3-10(7-14)4-6-11/h3-6,8-9H,7,14H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 274.33 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 62118708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).