3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline

C12H15N5S — CID 43509451

IUPAC3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
SMILESCc1c(N)cccc1CSc1nnnn1C1CC1
InChIInChI=1S/C12H15N5S/c1-8-9(3-2-4-11(8)13)7-18-12-14-15-16-17(12)10-5-6-10/h2-4,10H,5-7,13H2,1H3
InChIKeyPWIMZJCNUMGXNJ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.19
Rot. Bonds4

About 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline

3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline (PubChem CID 43509451) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
PubChem CID43509451
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
SMILESCc1c(N)cccc1CSc1nnnn1C1CC1
InChIInChI=1S/C12H15N5S/c1-8-9(3-2-4-11(8)13)7-18-12-14-15-16-17(12)10-5-6-10/h2-4,10H,5-7,13H2,1H3
InChIKeyPWIMZJCNUMGXNJ-UHFFFAOYSA-N
XLogP2.19
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
CID 43509449
3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]pyridin-2-amine
CID 62468379
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline
CID 43382263
3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline
CID 63747150
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline
CID 63537770
3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline
CID 61470054
3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline
CID 43247240
1-cyclopropyl-5-[(4-phenylphenyl)methylsulfanyl]tetrazole
CID 9450968
[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-cyclopropyltetrazole
CID 47124353
5-chloro-6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]pyridin-2-amine
CID 62886003
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-amine
CID 27935969

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline?
The IUPAC name of 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline (CID 43509451) is 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline.
What is the SMILES notation for 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline?
The canonical SMILES for 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline is Cc1c(N)cccc1CSc1nnnn1C1CC1.
What is the InChIKey of 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline?
The InChIKey is PWIMZJCNUMGXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-8-9(3-2-4-11(8)13)7-18-12-14-15-16-17(12)10-5-6-10/h2-4,10H,5-7,13H2,1H3.
What are the key properties of 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline?
3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline has a molecular weight of 261.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline is sourced from PubChem (CID 43509451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).