[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C14H17N5OS — CID 32970583

IUPAC[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCn1nnnc1SCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C14H17N5OS/c1-18-14(15-16-17-18)21-10-11-4-6-12(7-5-11)13(20)19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3
InChIKeyQELLYVRRCJJLEG-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.74
Rot. Bonds4

About [4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 32970583) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is [4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID32970583
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCn1nnnc1SCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C14H17N5OS/c1-18-14(15-16-17-18)21-10-11-4-6-12(7-5-11)13(20)19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3
InChIKeyQELLYVRRCJJLEG-UHFFFAOYSA-N
XLogP1.74
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1-methyltetrazol-5-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 71688433
[4-(1-methyltetrazol-5-yl)phenyl]-piperidin-1-ylmethanone
CID 71688434
pyrrolidin-1-yl-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 47096381
1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
CID 39528741
2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 23502600
azepan-1-yl-[4-[(1-methyltetrazol-5-yl)methoxy]phenyl]methanone
CID 71830515
[4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32973260
3-amino-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 43376992
[4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 30931903
[4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32932886
(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112791425
[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971146

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 32970583) is [4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is Cn1nnnc1SCc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of [4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is QELLYVRRCJJLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-18-14(15-16-17-18)21-10-11-4-6-12(7-5-11)13(20)19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3.
What are the key properties of [4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 303.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 32970583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).