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

C12H16N6O — CID 64524162

IUPAC1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCC(N)c1cccc(NC(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C12H16N6O/c1-8(13)9-3-2-4-10(5-9)17-12(19)14-6-11-15-7-16-18-11/h2-5,7-8H,6,13H2,1H3,(H2,14,17,19)(H,15,16,18)
InChIKeyWBDVIODCNDCCEK-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.15
Rot. Bonds4

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

1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 64524162) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID64524162
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCC(N)c1cccc(NC(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C12H16N6O/c1-8(13)9-3-2-4-10(5-9)17-12(19)14-6-11-15-7-16-18-11/h2-5,7-8H,6,13H2,1H3,(H2,14,17,19)(H,15,16,18)
InChIKeyWBDVIODCNDCCEK-UHFFFAOYSA-N
XLogP1.15
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64523966
1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 61345461
N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide
CID 54884735
1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 63309337
1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64529601
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
2-[[3-(1-aminoethyl)phenyl]carbamoylamino]-N-propan-2-ylacetamide
CID 61341683
1-[3-(1-aminoethyl)phenyl]-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea
CID 106407545
1-[3-(1-aminoethyl)phenyl]-3-(2-methoxyethyl)urea
CID 61340896
1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea
CID 83147014
2-amino-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982177
1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
CID 61340525

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 64524162) is 1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea is CC(N)c1cccc(NC(=O)NCc2ncn[nH]2)c1.
What is the InChIKey of 1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is WBDVIODCNDCCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-8(13)9-3-2-4-10(5-9)17-12(19)14-6-11-15-7-16-18-11/h2-5,7-8H,6,13H2,1H3,(H2,14,17,19)(H,15,16,18).
What are the key properties of 1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 260.30 g/mol, XLogP of 1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 64524162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).