3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide

C9H17N5OS — CID 57272171

IUPAC3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide
SMILESCCCCC(S)(CC(N)=O)c1nnnn1C
InChIInChI=1S/C9H17N5OS/c1-3-4-5-9(16,6-7(10)15)8-11-12-13-14(8)2/h16H,3-6H2,1-2H3,(H2,10,15)
InChIKeyGCCQHFVTLIAIIM-UHFFFAOYSA-N
MW243.34 g/mol
LogP0.40
Rot. Bonds6

About 3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide

3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide (PubChem CID 57272171) has the molecular formula C9H17N5OS and a molecular weight of 243.34 g/mol. Its IUPAC name is 3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide.

Molecular Properties

Compound Name3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide
PubChem CID57272171
Molecular FormulaC9H17N5OS
Molecular Weight243.34 g/mol
Exact Mass243.12
IUPAC Name3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide
SMILESCCCCC(S)(CC(N)=O)c1nnnn1C
InChIInChI=1S/C9H17N5OS/c1-3-4-5-9(16,6-7(10)15)8-11-12-13-14(8)2/h16H,3-6H2,1-2H3,(H2,10,15)
InChIKeyGCCQHFVTLIAIIM-UHFFFAOYSA-N
XLogP0.40
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate
CID 10498217
2,2-difluoro-2-(1-methyltetrazol-5-yl)acetic acid
CID 115015041
1,1-bis(1-methyltetrazol-5-yl)ethanol
CID 119098788
3-methyl-2-(1-methyltetrazol-5-yl)pentan-2-ol
CID 164659191
N-butyl-2-(1-methyltetrazol-5-yl)acetamide
CID 110496861
2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid
CID 139893663
3-hydroxy-3-phenylheptanamide
CID 11253019
2-(1-methyltetrazol-5-yl)ethanethioic S-acid
CID 20511253
3,3-bis(sulfanyl)heptanoic acid
CID 175423942
5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyltetrazole
CID 59530193
2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide
CID 67838577
butan-1-ol;urea;hydrate
CID 172765702

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide?
The IUPAC name of 3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide (CID 57272171) is 3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide.
What is the SMILES notation for 3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide?
The canonical SMILES for 3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide is CCCCC(S)(CC(N)=O)c1nnnn1C.
What is the InChIKey of 3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide?
The InChIKey is GCCQHFVTLIAIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5OS/c1-3-4-5-9(16,6-7(10)15)8-11-12-13-14(8)2/h16H,3-6H2,1-2H3,(H2,10,15).
What are the key properties of 3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide?
3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide has a molecular weight of 243.34 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyltetrazol-5-yl)-3-sulfanylheptanamide is sourced from PubChem (CID 57272171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).