4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one

C10H19N5O — CID 102655095

IUPAC4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one
SMILESNCCCC[C@H](N)c1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H19N5O/c11-6-2-1-3-8(12)9-13-14-10(16)15(9)7-4-5-7/h7-8H,1-6,11-12H2,(H,14,16)/t8-/m0/s1
InChIKeyBLWKDKMUDJBIQU-QMMMGPOBSA-N
MW225.30 g/mol
LogP0.04
Rot. Bonds6

About 4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one (PubChem CID 102655095) has the molecular formula C10H19N5O and a molecular weight of 225.30 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one
PubChem CID102655095
Molecular FormulaC10H19N5O
Molecular Weight225.30 g/mol
Exact Mass225.16
IUPAC Name4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one
SMILESNCCCC[C@H](N)c1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H19N5O/c11-6-2-1-3-8(12)9-13-14-10(16)15(9)7-4-5-7/h7-8H,1-6,11-12H2,(H,14,16)/t8-/m0/s1
InChIKeyBLWKDKMUDJBIQU-QMMMGPOBSA-N
XLogP0.04
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
CID 102655210
4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
CID 102655220
3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 102655094
3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 102655086
4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
CID 102655218
4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
CID 102655217
3-(1-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 102654930
3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one
CID 102655163
3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 18947673
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63819358
3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63818496
ethyl 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882223

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one (CID 102655095) is 4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one is NCCCC[C@H](N)c1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one?
The InChIKey is BLWKDKMUDJBIQU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19N5O/c11-6-2-1-3-8(12)9-13-14-10(16)15(9)7-4-5-7/h7-8H,1-6,11-12H2,(H,14,16)/t8-/m0/s1.
What are the key properties of 4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one has a molecular weight of 225.30 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).