2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile

C9H6ClN5S — CID 62946839

IUPAC2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
SMILESCn1nnnc1Sc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H6ClN5S/c1-15-9(12-13-14-15)16-7-3-2-6(5-11)8(10)4-7/h2-4H,1H3
InChIKeyMQERXMBBCMIPJT-UHFFFAOYSA-N
MW251.70 g/mol
LogP1.89
Rot. Bonds2

About 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile

2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile (PubChem CID 62946839) has the molecular formula C9H6ClN5S and a molecular weight of 251.70 g/mol. Its IUPAC name is 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
PubChem CID62946839
Molecular FormulaC9H6ClN5S
Molecular Weight251.70 g/mol
Exact Mass251.00
IUPAC Name2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
SMILESCn1nnnc1Sc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H6ClN5S/c1-15-9(12-13-14-15)16-7-3-2-6(5-11)8(10)4-7/h2-4H,1H3
InChIKeyMQERXMBBCMIPJT-UHFFFAOYSA-N
XLogP1.89
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.70
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
CID 107279701
2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62947335
5-(4-iodophenyl)sulfanyl-1-methyltetrazole
CID 130196299
3-(1-methyltetrazol-5-yl)sulfanylaniline
CID 60875770
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile
CID 81282782
2-chloro-4-naphthalen-2-ylsulfanylbenzonitrile
CID 63538597
4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile
CID 81282287
5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752169
2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 81293775
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505
2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 104590955
N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 24520288

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile?
The IUPAC name of 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile (CID 62946839) is 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile is Cn1nnnc1Sc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile?
The InChIKey is MQERXMBBCMIPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5S/c1-15-9(12-13-14-15)16-7-3-2-6(5-11)8(10)4-7/h2-4H,1H3.
What are the key properties of 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile?
2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile has a molecular weight of 251.70 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile is sourced from PubChem (CID 62946839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).