4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione

C6H11N9S — CID 118248146

IUPAC4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione
SMILESNN(CCCc1nn[nH]n1)c1n[nH][nH]c1=S
InChIInChI=1S/C6H11N9S/c7-15(5-6(16)11-12-10-5)3-1-2-4-8-13-14-9-4/h1-3,7H2,(H,8,9,13,14)(H2,10,11,12,16)
InChIKeyACFJBHOKTBVMPH-UHFFFAOYSA-N
MW241.28 g/mol
LogP-0.71
Rot. Bonds5

About 4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione

4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione (PubChem CID 118248146) has the molecular formula C6H11N9S and a molecular weight of 241.28 g/mol. Its IUPAC name is 4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione.

Molecular Properties

Compound Name4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione
PubChem CID118248146
Molecular FormulaC6H11N9S
Molecular Weight241.28 g/mol
Exact Mass241.09
IUPAC Name4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione
SMILESNN(CCCc1nn[nH]n1)c1n[nH][nH]c1=S
InChIInChI=1S/C6H11N9S/c7-15(5-6(16)11-12-10-5)3-1-2-4-8-13-14-9-4/h1-3,7H2,(H,8,9,13,14)(H2,10,11,12,16)
InChIKeyACFJBHOKTBVMPH-UHFFFAOYSA-N
XLogP-0.71
TPSA128.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione?
The IUPAC name of 4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione (CID 118248146) is 4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione.
What is the SMILES notation for 4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione?
The canonical SMILES for 4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione is NN(CCCc1nn[nH]n1)c1n[nH][nH]c1=S.
What is the InChIKey of 4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione?
The InChIKey is ACFJBHOKTBVMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N9S/c7-15(5-6(16)11-12-10-5)3-1-2-4-8-13-14-9-4/h1-3,7H2,(H,8,9,13,14)(H2,10,11,12,16).
What are the key properties of 4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione?
4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione has a molecular weight of 241.28 g/mol, XLogP of -0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[3-(2H-tetrazol-5-yl)propyl]amino]-1,2-dihydrotriazole-5-thione is sourced from PubChem (CID 118248146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).