1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

C9H11N5OS — CID 31095489

IUPAC1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1cccc1C(=O)CSc1nnnn1C
InChIInChI=1S/C9H11N5OS/c1-13-5-3-4-7(13)8(15)6-16-9-10-11-12-14(9)2/h3-5H,6H2,1-2H3
InChIKeyJMDPVJBIXLAIRS-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.52
Rot. Bonds4

About 1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 31095489) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID31095489
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1cccc1C(=O)CSc1nnnn1C
InChIInChI=1S/C9H11N5OS/c1-13-5-3-4-7(13)8(15)6-16-9-10-11-12-14(9)2/h3-5H,6H2,1-2H3
InChIKeyJMDPVJBIXLAIRS-UHFFFAOYSA-N
XLogP0.52
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-methylpyrrol-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 31098740
2-(1-methyltetrazol-5-yl)sulfanyl-1-(2-phenyl-1H-indol-3-yl)ethanone
CID 2566845
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393678
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31099668
1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1147151
2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone
CID 8021902
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31099608
2-(2-bromophenyl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone
CID 43231205
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393740
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 115460822
4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one
CID 13091625
2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-phenylphenyl)acetamide
CID 949151

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 31095489) is 1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1cccc1C(=O)CSc1nnnn1C.
What is the InChIKey of 1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is JMDPVJBIXLAIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-13-5-3-4-7(13)8(15)6-16-9-10-11-12-14(9)2/h3-5H,6H2,1-2H3.
What are the key properties of 1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 237.29 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 31095489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).