1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole

C9H15N7S — CID 47009469

IUPAC1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
SMILESCCCCn1nnnc1CSc1nncn1C
InChIInChI=1S/C9H15N7S/c1-3-4-5-16-8(11-13-14-16)6-17-9-12-10-7-15(9)2/h7H,3-6H2,1-2H3
InChIKeyLNEXMXJJGYSFCB-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.89
Rot. Bonds6

About 1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole

1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole (PubChem CID 47009469) has the molecular formula C9H15N7S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
PubChem CID47009469
Molecular FormulaC9H15N7S
Molecular Weight253.33 g/mol
Exact Mass253.11
IUPAC Name1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
SMILESCCCCn1nnnc1CSc1nncn1C
InChIInChI=1S/C9H15N7S/c1-3-4-5-16-8(11-13-14-16)6-17-9-12-10-7-15(9)2/h7H,3-6H2,1-2H3
InChIKeyLNEXMXJJGYSFCB-UHFFFAOYSA-N
XLogP0.89
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The IUPAC name of 1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole (CID 47009469) is 1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The canonical SMILES for 1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole is CCCCn1nnnc1CSc1nncn1C.
What is the InChIKey of 1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The InChIKey is LNEXMXJJGYSFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N7S/c1-3-4-5-16-8(11-13-14-16)6-17-9-12-10-7-15(9)2/h7H,3-6H2,1-2H3.
What are the key properties of 1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole has a molecular weight of 253.33 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole is sourced from PubChem (CID 47009469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).