1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea

C11H22N6O2 — CID 137025306

IUPAC1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
SMILESCCN(CC)CCCNC(=O)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H22N6O2/c1-3-17(4-2)7-5-6-12-10(18)13-8-9-14-11(19)16-15-9/h3-8H2,1-2H3,(H2,12,13,18)(H2,14,15,16,19)
InChIKeyPPJZDNVVLKCVOM-UHFFFAOYSA-N
MW270.34 g/mol
LogP-0.37
Rot. Bonds8

About 1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea

1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 137025306) has the molecular formula C11H22N6O2 and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
PubChem CID137025306
Molecular FormulaC11H22N6O2
Molecular Weight270.34 g/mol
Exact Mass270.18
IUPAC Name1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
SMILESCCN(CC)CCCNC(=O)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H22N6O2/c1-3-17(4-2)7-5-6-12-10(18)13-8-9-14-11(19)16-15-9/h3-8H2,1-2H3,(H2,12,13,18)(H2,14,15,16,19)
InChIKeyPPJZDNVVLKCVOM-UHFFFAOYSA-N
XLogP-0.37
TPSA105.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(Propylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135973756
3-[[3-Methoxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137152866
3-[(Ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 146586301
3-[(Ethylamino)methyl]-4-methyl-4,5-dihydro-1h-1,2,4-triazol-5-one
CID 164656960
ethane;N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 172383989
4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide
CID 14405275
4-amino-N-[1-(dimethylamino)propan-2-yl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide
CID 14405282
3-(2-aminoethyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81479694
3-(methylaminomethyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 81480651
4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
CID 81482310
N-butyl-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 86807581
5-[2-({2-[isopropyl(methyl)amino]-1-methylethyl}amino)ethyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 131908253

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea (CID 137025306) is 1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea is CCN(CC)CCCNC(=O)NCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is PPJZDNVVLKCVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6O2/c1-3-17(4-2)7-5-6-12-10(18)13-8-9-14-11(19)16-15-9/h3-8H2,1-2H3,(H2,12,13,18)(H2,14,15,16,19).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea?
1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 270.34 g/mol, XLogP of -0.37, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 137025306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).