3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione

C38H69N9S3 — CID 58836257

IUPAC3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCn1c(CCC(CCc2n[nH]c(=S)n2CCCCCCCCC)c2n[nH]c(=S)n2CCCCCCCCC)n[nH]c1=S
InChIInChI=1S/C38H69N9S3/c1-4-7-10-13-16-19-22-29-45-33(39-42-36(45)48)27-25-32(35-41-44-38(50)47(35)31-24-21-18-15-12-9-6-3)26-28-34-40-43-37(49)46(34)30-23-20-17-14-11-8-5-2/h32H,4-31H2,1-3H3,(H,42,48)(H,43,49)(H,44,50)
InChIKeyHOHQGWCNXRZSPY-UHFFFAOYSA-N
MW748.23 g/mol
LogP12.05
Rot. Bonds31

About 3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione

3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione (PubChem CID 58836257) has the molecular formula C38H69N9S3 and a molecular weight of 748.23 g/mol. Its IUPAC name is 3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione
PubChem CID58836257
Molecular FormulaC38H69N9S3
Molecular Weight748.23 g/mol
Exact Mass747.48
IUPAC Name3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCn1c(CCC(CCc2n[nH]c(=S)n2CCCCCCCCC)c2n[nH]c(=S)n2CCCCCCCCC)n[nH]c1=S
InChIInChI=1S/C38H69N9S3/c1-4-7-10-13-16-19-22-29-45-33(39-42-36(45)48)27-25-32(35-41-44-38(50)47(35)31-24-21-18-15-12-9-6-3)26-28-34-40-43-37(49)46(34)30-23-20-17-14-11-8-5-2/h32H,4-31H2,1-3H3,(H,42,48)(H,43,49)(H,44,50)
InChIKeyHOHQGWCNXRZSPY-UHFFFAOYSA-N
XLogP12.05
TPSA100.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.23
LogP ≤ 512.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione with MolForge

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Launch Full Analysis

Related Compounds

3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
CID 115569080
4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 29071478
3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389780
4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 113481154
3-amino-4-octyl-1H-1,2,4-triazole-5-thione
CID 115565045
3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
CID 107816818
4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 29073215
3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389970
4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one
CID 101266233
N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 113411569
4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 60918125
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208783

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione (CID 58836257) is 3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione is CCCCCCCCCn1c(CCC(CCc2n[nH]c(=S)n2CCCCCCCCC)c2n[nH]c(=S)n2CCCCCCCCC)n[nH]c1=S.
What is the InChIKey of 3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HOHQGWCNXRZSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69N9S3/c1-4-7-10-13-16-19-22-29-45-33(39-42-36(45)48)27-25-32(35-41-44-38(50)47(35)31-24-21-18-15-12-9-6-3)26-28-34-40-43-37(49)46(34)30-23-20-17-14-11-8-5-2/h32H,4-31H2,1-3H3,(H,42,48)(H,43,49)(H,44,50).
What are the key properties of 3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione?
3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione has a molecular weight of 748.23 g/mol, XLogP of 12.05, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 58836257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).