3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile

C8H11N5S — CID 60914500

IUPAC3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile
SMILESCC(CC#N)Sc1nnnn1C1CC1
InChIInChI=1S/C8H11N5S/c1-6(4-5-9)14-8-10-11-12-13(8)7-2-3-7/h6-7H,2-4H2,1H3
InChIKeyDOBRSPYBHHAJHS-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.40
Rot. Bonds4

About 3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile

3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile (PubChem CID 60914500) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile.

Molecular Properties

Compound Name3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile
PubChem CID60914500
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile
SMILESCC(CC#N)Sc1nnnn1C1CC1
InChIInChI=1S/C8H11N5S/c1-6(4-5-9)14-8-10-11-12-13(8)7-2-3-7/h6-7H,2-4H2,1H3
InChIKeyDOBRSPYBHHAJHS-UHFFFAOYSA-N
XLogP1.40
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-cyclopropyltetrazol-5-yl)sulfanylpentanenitrile
CID 43368522
1-cyclopropyl-5-(5-methoxypentan-2-ylsulfanyl)tetrazole
CID 71907294
1-cyclopropyl-5-[(2S)-5-methoxypentan-2-yl]sulfanyltetrazole
CID 97086897
1-cyclopropyl-5-[(2S)-4-phenylbutan-2-yl]sulfanyltetrazole
CID 97313120
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-methoxyethyl)propan-1-amine
CID 62577032
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methylpentan-3-amine
CID 64647783
3-amino-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylpentan-1-ol
CID 114370185
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 47145690
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64709347
N-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]propan-2-amine
CID 61386414
N-(2-cyanophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 46642061
5-[1-(2-chlorophenyl)ethylsulfanyl]-1-cyclopropyltetrazole
CID 47124356

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile?
The IUPAC name of 3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile (CID 60914500) is 3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile.
What is the SMILES notation for 3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile?
The canonical SMILES for 3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile is CC(CC#N)Sc1nnnn1C1CC1.
What is the InChIKey of 3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile?
The InChIKey is DOBRSPYBHHAJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-6(4-5-9)14-8-10-11-12-13(8)7-2-3-7/h6-7H,2-4H2,1H3.
What are the key properties of 3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile?
3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile has a molecular weight of 209.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile is sourced from PubChem (CID 60914500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).