3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine

C10H21N7 — CID 58878169

IUPAC3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(CCCNc2n[nH]c(N)n2)CC1
InChIInChI=1S/C10H21N7/c1-16-5-7-17(8-6-16)4-2-3-12-10-13-9(11)14-15-10/h2-8H2,1H3,(H4,11,12,13,14,15)
InChIKeyZXANQJDKWKQNMQ-UHFFFAOYSA-N
MW239.33 g/mol
LogP-0.56
Rot. Bonds5

About 3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 58878169) has the molecular formula C10H21N7 and a molecular weight of 239.33 g/mol. Its IUPAC name is 3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID58878169
Molecular FormulaC10H21N7
Molecular Weight239.33 g/mol
Exact Mass239.19
IUPAC Name3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(CCCNc2n[nH]c(N)n2)CC1
InChIInChI=1S/C10H21N7/c1-16-5-7-17(8-6-16)4-2-3-12-10-13-9(11)14-15-10/h2-8H2,1H3,(H4,11,12,13,14,15)
InChIKeyZXANQJDKWKQNMQ-UHFFFAOYSA-N
XLogP-0.56
TPSA86.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-3,5-diamine
CID 83024057
3-N-[(4-methylmorpholin-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 79071706
3-N-[3-(N-methylanilino)propyl]-1H-1,2,4-triazole-3,5-diamine
CID 66276224
3-N-(1-methylpyrrolidin-3-yl)-1H-1,2,4-triazole-3,5-diamine
CID 66277099
ethane;N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 143417391
2-N-(3-morpholin-4-ylpropyl)pyrimidine-2,5-diamine
CID 24823423
3-N-[(3-methyltriazol-4-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 131007168
3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 66276447
3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 22344680
6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine
CID 11166502
4-(4-methylpiperazin-1-yl)butylhydrazine
CID 118629290
3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1H-1,2,4-triazole-3,5-diamine
CID 154976323

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine (CID 58878169) is 3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine is CN1CCN(CCCNc2n[nH]c(N)n2)CC1.
What is the InChIKey of 3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is ZXANQJDKWKQNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N7/c1-16-5-7-17(8-6-16)4-2-3-12-10-13-9(11)14-15-10/h2-8H2,1H3,(H4,11,12,13,14,15).
What are the key properties of 3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 239.33 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58878169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).