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

C10H21N5O — CID 102655094

IUPAC3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c([C@@H](N)CCCCN)n[nH]c1=O
InChIInChI=1S/C10H21N5O/c1-2-7-15-9(13-14-10(15)16)8(12)5-3-4-6-11/h8H,2-7,11-12H2,1H3,(H,14,16)/t8-/m0/s1
InChIKeyBUBAPIISWXPGHI-QMMMGPOBSA-N
MW227.31 g/mol
LogP0.11
Rot. Bonds7

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

3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 102655094) has the molecular formula C10H21N5O and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID102655094
Molecular FormulaC10H21N5O
Molecular Weight227.31 g/mol
Exact Mass227.17
IUPAC Name3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c([C@@H](N)CCCCN)n[nH]c1=O
InChIInChI=1S/C10H21N5O/c1-2-7-15-9(13-14-10(15)16)8(12)5-3-4-6-11/h8H,2-7,11-12H2,1H3,(H,14,16)/t8-/m0/s1
InChIKeyBUBAPIISWXPGHI-QMMMGPOBSA-N
XLogP0.11
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.11
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

3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 102655154
4-cyclopropyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
CID 102655210
4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one
CID 102655095
3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 102655086
4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
CID 102655220
3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 102655236
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-(4-aminoheptan-3-ylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 64633132
3-(3-aminopropyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 81480465
3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64634515
3-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64632342

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 102655094) is 3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c([C@@H](N)CCCCN)n[nH]c1=O.
What is the InChIKey of 3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is BUBAPIISWXPGHI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21N5O/c1-2-7-15-9(13-14-10(15)16)8(12)5-3-4-6-11/h8H,2-7,11-12H2,1H3,(H,14,16)/t8-/m0/s1.
What are the key properties of 3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 227.31 g/mol, XLogP of 0.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).