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

C11H14N6O — CID 64529601

IUPAC1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESNCc1ccc(NC(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C11H14N6O/c12-5-8-1-3-9(4-2-8)16-11(18)13-6-10-14-7-15-17-10/h1-4,7H,5-6,12H2,(H2,13,16,18)(H,14,15,17)
InChIKeyDHTAXKVNGYEHSI-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.59
Rot. Bonds4

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

1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 64529601) has the molecular formula C11H14N6O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID64529601
Molecular FormulaC11H14N6O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESNCc1ccc(NC(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C11H14N6O/c12-5-8-1-3-9(4-2-8)16-11(18)13-6-10-14-7-15-17-10/h1-4,7H,5-6,12H2,(H2,13,16,18)(H,14,15,17)
InChIKeyDHTAXKVNGYEHSI-UHFFFAOYSA-N
XLogP0.59
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64531181
2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64523538
1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 61345461
1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64524162
1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64523966
1-amino-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide
CID 65463843
1-[4-(aminomethyl)phenyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
CID 62848325
1-[4-(aminomethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea;hydrochloride
CID 166173336
4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64525294
2-(4-hydroxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54883244
2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523340
1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 54880059

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 64529601) is 1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea is NCc1ccc(NC(=O)NCc2ncn[nH]2)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is DHTAXKVNGYEHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O/c12-5-8-1-3-9(4-2-8)16-11(18)13-6-10-14-7-15-17-10/h1-4,7H,5-6,12H2,(H2,13,16,18)(H,14,15,17).
What are the key properties of 1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 246.27 g/mol, XLogP of 0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 64529601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).